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

• ChemBase编号: 768511
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C28H34N6O2/c1-4-32(5-2)26(35)22-13-9-15-33(18-22)27(36)24-17-30-34(19(24)3)28-29-16-21-12-8-11-20-10-6-7-14-23(20)25(21)31-28/h6-7,10,14,16-17,22H,4-5,8-9,11-13,15,18H2,1-3H3
• InChIKey: OAYHRYNJKXMPFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.935689
• LogD (pH = 7.4): 3.9356983
• Log P: 3.9356985
• 摩尔折射率: 142.0376 cm^3
• 极化性: 54.039867 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.62
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3