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

• ChemBase编号: 654409
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)13-23-17-9-8-15(22-10-6-5-7-11-22)12-16(17)18(20-23)19(24)21(3)4/h14-15H,5-13H2,1-4H3
• InChIKey: SXTCDGUGZSIZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(2-methylpropyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(2-methylpropyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-(1-piperidinyl)-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: 0
• LogD (pH = 5.5): -0.28278926
• LogD (pH = 7.4): 1.4323863
• Log P: 2.7179937
• 摩尔折射率: 110.2574 cm^3
• 极化性: 37.431416 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3