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

• ChemBase编号: 481110
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)C)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)C)CC
• InChI: InChI=1S/C17H28N4O/c1-4-21-15-6-5-13(20-9-7-12(2)8-10-20)11-14(15)16(19-21)17(22)18-3/h12-13H,4-11H2,1-3H3,(H,18,22)
• InChIKey: NAUBTWCWNZAPAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2257361
• LogD (pH = 7.4): 0.4304475
• Log P: 1.8938416
• 摩尔折射率: 100.9137 cm^3
• 极化性: 33.750183 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2