1-ethyl-N-[(1-phenylcyclopentyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 766795
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCC1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H36N4O/c1-2-30-23-13-12-21(18-22(23)24(28-30)25(31)29-16-8-9-17-29)27-19-26(14-6-7-15-26)20-10-4-3-5-11-20/h3-5,10-11,21,27H,2,6-9,12-19H2,1H3
• InChIKey: MYCXMKGVKHDXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-phenylcyclopentyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(1-phenylcyclopentyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[(1-phenylcyclopentyl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.966101
• LogD (pH = 7.4): 1.6786395
• Log P: 4.1844015
• 摩尔折射率: 137.0032 cm^3
• 极化性: 48.06517 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5