ethyl 4-(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-amido)piperidine-1-carboxylate

• ChemBase编号: 666390
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cn1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H30N6O3/c1-3-35-26(34)31-13-11-20(12-14-31)29-24(33)22-16-28-32(17(22)2)25-27-15-19-9-6-8-18-7-4-5-10-21(18)23(19)30-25/h4-5,7,10,15-16,20H,3,6,8-9,11-14H2,1-2H3,(H,29,33)
• InChIKey: PNWORDTVYQGAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(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-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(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-amido)piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.696214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3587692
• LogD (pH = 7.4): 3.3587782
• Log P: 3.3587785
• 摩尔折射率: 133.8947 cm^3
• 极化性: 51.053726 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 3.45
• LOG S: -7.86
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 3