1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 752227
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C26H30N6O3/c1-35-17-22-21(25(34)27-12-6-14-31-13-5-11-23(31)33)16-29-32(22)26-28-15-19-9-4-8-18-7-2-3-10-20(18)24(19)30-26/h2-3,7,10,15-16H,4-6,8-9,11-14,17H2,1H3,(H,27,34)
• InChIKey: UAUJPYRPRRLDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.1

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.041663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2576952
• LogD (pH = 7.4): 2.2576962
• Log P: 2.257697
• 摩尔折射率: 134.1461 cm^3
• 极化性: 51.126694 Å^3
• 极化表面积: 102.24 Å^2