5-[(2,3-dihydro-1H-inden-2-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 737939
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N(C)C)C
• InChI: InChI=1S/C23H32N4O/c1-15(2)14-27-21-10-9-18(13-20(21)22(25-27)23(28)26(3)4)24-19-11-16-7-5-6-8-17(16)12-19/h5-8,15,18-19,24H,9-14H2,1-4H3
• InChIKey: HSOJBRYBHQIIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dihydro-1H-inden-2-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-ylamino)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38910225
• LogD (pH = 7.4): 1.2243974
• Log P: 3.5973697
• 摩尔折射率: 125.1681 cm^3
• 极化性: 43.188683 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: 1.93
• LOG S: -5.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4