5-(benzylamino)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 854913
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)14-25-19-11-10-17(22-13-16-8-6-5-7-9-16)12-18(19)20(23-25)21(26)24(3)4/h5-9,15,17,22H,10-14H2,1-4H3
• InChIKey: ATBUMTBCRFKLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzylamino)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(benzylamino)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(benzylamino)-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): 0.044573776
• LogD (pH = 7.4): 1.1816779
• Log P: 3.2090528
• 摩尔折射率: 117.4333 cm^3
• 极化性: 40.3889 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: 2.13
• LOG S: -4.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5