1-methyl-5-(4-phenylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 857723
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)c1ccccc1)C)N1CCCC1
• InChI: InChI=1S/C24H32N4O/c1-26-22-10-9-20(17-21(22)23(25-26)24(29)28-13-5-6-14-28)27-15-11-19(12-16-27)18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3
• InChIKey: ZQEURTOIGNNRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-phenylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-(4-phenylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-(4-phenyl-1-piperidinyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13056675
• LogD (pH = 7.4): 1.7508801
• Log P: 3.300311
• 摩尔折射率: 128.6978 cm^3
• 极化性: 44.380795 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3