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

• ChemBase编号: 751922
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(NC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)21-16-10-11-18-17(12-16)19(22-24(18)4)20(25)23(3)13-15-8-6-5-7-9-15/h5-9,14,16,21H,10-13H2,1-4H3
• InChIKey: IOGVZTPJRGESFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-[(propan-2-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(isopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-(isopropylamino)-N,1-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): -0.4690982
• LogD (pH = 7.4): 0.3769554
• Log P: 2.7381327
• 摩尔折射率: 112.8565 cm^3
• 极化性: 38.545918 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: 1.67
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4