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

• ChemBase编号: 705881
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)C)C
• InChI: InChI=1S/C16H26N4O/c1-11-6-8-20(9-7-11)12-4-5-14-13(10-12)15(16(21)17-2)18-19(14)3/h11-12H,4-10H2,1-3H3,(H,17,21)
• InChIKey: ZNAYTMJHDWUHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-5-(4-methyl-1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.19304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5837945
• LogD (pH = 7.4): 0.07159053
• Log P: 1.5370337
• 摩尔折射率: 96.1651 cm^3
• 极化性: 31.910658 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2