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

• ChemBase编号: 368108
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C23H27N5O/c1-4-5-13-27(3)22(29)20-15-25-28(16(20)2)23-24-14-18-11-8-10-17-9-6-7-12-19(17)21(18)26-23/h6-7,9,12,14-15H,4-5,8,10-11,13H2,1-3H3
• InChIKey: GVQMQFAYNNDVNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6765447
• LogD (pH = 7.4): 4.6765537
• Log P: 4.676554
• 摩尔折射率: 116.5705 cm^3
• 极化性: 44.361485 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3