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

• ChemBase编号: 786542
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C25H28N6O2/c1-17-21(24(33)26-12-6-14-30-13-5-11-22(30)32)16-28-31(17)25-27-15-19-9-4-8-18-7-2-3-10-20(18)23(19)29-25/h2-3,7,10,15-16H,4-6,8-9,11-14H2,1H3,(H,26,33)
• InChIKey: JENNLRRJWBXODE-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-methyl-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-methyl-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-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6614711
• LogD (pH = 7.4): 2.6614802
• Log P: 2.6614804
• 摩尔折射率: 127.8512 cm^3
• 极化性: 48.51487 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.62
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6