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

• ChemBase编号: 859259
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCCCC1)c1ccccc1)CC2)C)N1CCCC1
• InChI: InChI=1S/C26H36N4O/c1-29-23-13-12-21(18-22(23)24(28-29)25(31)30-16-8-9-17-30)27-19-26(14-6-3-7-15-26)20-10-4-2-5-11-20/h2,4-5,10-11,21,27H,3,6-9,12-19H2,1H3
• InChIKey: XTEXSDZAEYXYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-phenylcyclohexyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(1-phenylcyclohexyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(1-phenylcyclohexyl)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): 1.0537776
• LogD (pH = 7.4): 1.7651111
• Log P: 4.272162
• 摩尔折射率: 136.8556 cm^3
• 极化性: 48.065327 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5