5-[benzyl(methyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 511285
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c12c(nn(c1CCC(C2)N(Cc1ccccc1)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4OS/c1-25(15-16-7-4-3-5-8-16)17-10-11-20-19(13-17)21(24-26(20)2)22(27)23-14-18-9-6-12-28-18/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: LPQGWVYCVHHIGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46276355
• LogD (pH = 7.4): 1.9372767
• Log P: 3.761476
• 摩尔折射率: 125.5896 cm^3
• 极化性: 43.105106 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6