ethyl 4-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 503934
• 分子式: C24H39N5O3
• 平均质量: 445.59816
• 单一同位素质量: 445.30529013
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCN(C(=O)OCC)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H39N5O3/c1-3-29-21-10-9-19(25-18-11-15-28(16-12-18)24(31)32-4-2)17-20(21)22(26-29)23(30)27-13-7-5-6-8-14-27/h18-19,25H,3-17H2,1-2H3
• InChIKey: JGKCWYXCUOQXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(1-azepanylcarbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0821806
• LogD (pH = 7.4): -0.20436932
• Log P: 2.1218188
• 摩尔折射率: 136.6626 cm^3
• 极化性: 47.83665 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -5.96
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3