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

• ChemBase编号: 696755
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N1CCC(CC1)C)C(=O)N(C)C
• Canonical SMILES: CC1CCN(CC1)C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C23H38N4O/c1-17-11-13-26(14-12-17)19-9-10-21-20(15-19)22(23(28)25(2)3)24-27(21)16-18-7-5-4-6-8-18/h17-19H,4-16H2,1-3H3
• InChIKey: LUZNMWVUDUNEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-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): 0.7559859
• LogD (pH = 7.4): 2.4125326
• Log P: 3.874993
• 摩尔折射率: 126.8068 cm^3
• 极化性: 44.06964 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: 3.45
• LOG S: -5.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4