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

• ChemBase编号: 469544
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCC(CC1)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N(C)C)C
• InChI: InChI=1S/C20H34N4O/c1-14(2)13-24-18-7-6-16(23-10-8-15(3)9-11-23)12-17(18)19(21-24)20(25)22(4)5/h14-16H,6-13H2,1-5H3
• InChIKey: OXDNQYHIUWBLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(4-methylpiperidin-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(4-methylpiperidin-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-(4-methyl-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): -0.11400153
• LogD (pH = 7.4): 1.5425406
• Log P: 3.005013
• 摩尔折射率: 114.806 cm^3
• 极化性: 39.272873 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: 2.45
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3