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

• ChemBase编号: 847420
• 分子式: C24H39N5O2
• 平均质量: 429.59876
• 单一同位素质量: 429.31037551
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCCC1)N1CCOCC1)C)N1CCCCC1
• InChI: InChI=1S/C24H39N5O2/c1-27-21-8-7-19(17-20(21)22(26-27)23(30)28-11-5-2-6-12-28)25-18-24(9-3-4-10-24)29-13-15-31-16-14-29/h19,25H,2-18H2,1H3
• InChIKey: CTSITZSFNGEWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-3-(1-piperidinylcarbonyl)-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): -1.3011285
• LogD (pH = 7.4): -0.1425921
• Log P: 2.1692574
• 摩尔折射率: 134.6149 cm^3
• 极化性: 47.40676 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.69
• LOG S: -3.72
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5