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-methoxypropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 332709
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCCCOC
• InChI: InChI=1S/C23H27N5O3/c1-30-12-6-11-24-22(29)19-14-26-28(20(19)15-31-2)23-25-13-17-9-5-8-16-7-3-4-10-18(16)21(17)27-23/h3-4,7,10,13-14H,5-6,8-9,11-12,15H2,1-2H3,(H,24,29)
• InChIKey: VUFGPRNARCGWHB-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-methoxypropyl)-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-methoxypropyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-(3-methoxypropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.041152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.738178
• LogD (pH = 7.4): 2.7381787
• Log P: 2.7381797
• 摩尔折射率: 120.004 cm^3
• 极化性: 45.810562 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.36
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6