N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 843917
• 分子式: C27H45N5O2
• 平均质量: 471.6785
• 单一同位素质量: 471.35732571
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(N2CCOCC2)CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCCCC1)N1CCOCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H45N5O2/c1-2-13-32-24-10-9-22(20-23(24)25(29-32)26(33)30-14-7-4-8-15-30)28-21-27(11-5-3-6-12-27)31-16-18-34-19-17-31/h22,28H,2-21H2,1H3
• InChIKey: ZYXRQLWRALBSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-{[1-(4-morpholinyl)cyclohexyl]methyl}-3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.089101486
• LogD (pH = 7.4): 1.1786057
• Log P: 3.4931564
• 摩尔折射率: 148.4885 cm^3
• 极化性: 52.927605 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.62
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5