1-ethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 779800
• 分子式: C26H43N5O
• 平均质量: 441.65252
• 单一同位素质量: 441.34676102
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(N2CCCCC2)CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCCC1)N1CCCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H43N5O/c1-2-31-23-12-11-21(19-22(23)24(28-31)25(32)29-15-9-10-16-29)27-20-26(13-5-3-6-14-26)30-17-7-4-8-18-30/h21,27H,2-20H2,1H3
• InChIKey: QVLRUJNJTSTLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-3-(1-pyrrolidinylcarbonyl)-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): -1.7204882
• LogD (pH = 7.4): 0.62743485
• Log P: 3.5949318
• 摩尔折射率: 142.431 cm^3
• 极化性: 50.3935 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5