1-methyl-5-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 652341
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C20H28N4OS/c1-14-7-9-24(10-8-14)15-5-6-18-17(12-15)19(22-23(18)2)20(25)21-13-16-4-3-11-26-16/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: VMGXUPNZOYILJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-(4-methyl-1-piperidinyl)-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.125904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.053642992
• LogD (pH = 7.4): 1.709081
• Log P: 3.1743882
• 摩尔折射率: 117.6676 cm^3
• 极化性: 40.158543 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.78
• LOG S: -5.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4