N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 393571
• 分子式: C27H43N5O
• 平均质量: 453.66322
• 单一同位素质量: 453.34676102
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H43N5O/c1-2-15-32-24-12-11-22(20-23(24)25(29-32)26(33)30-16-7-3-8-17-30)28-21-27(13-5-6-14-27)31-18-9-4-10-19-31/h2,22,28H,1,3-21H2
• InChIKey: NUPIZZUFMJEFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-piperidinylcarbonyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2103794
• LogD (pH = 7.4): 1.1499871
• Log P: 3.9693737
• 摩尔折射率: 146.8451 cm^3
• 极化性: 52.07623 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7