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

• ChemBase编号: 848346
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2cnn(c2C)c2ncc3c(n2)c2ccccc2CCC3)C)ccc1OC
• InChI: InChI=1S/C29H31N5O3/c1-19-24(28(35)33(2)15-14-20-12-13-25(36-3)26(16-20)37-4)18-31-34(19)29-30-17-22-10-7-9-21-8-5-6-11-23(21)27(22)32-29/h5-6,8,11-13,16-18H,7,9-10,14-15H2,1-4H3
• InChIKey: ACFUYYUDGLFWEU-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}-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-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}-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.0504375
• LogD (pH = 7.4): 5.0504465
• Log P: 5.050447
• 摩尔折射率: 144.9909 cm^3
• 极化性: 55.30051 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.64
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5