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

• ChemBase编号: 540624
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(C)cccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1C)CC2)C)NCc1cccs1
• InChI: InChI=1S/C22H26N4OS/c1-15-6-3-4-7-16(15)13-23-17-9-10-20-19(12-17)21(25-26(20)2)22(27)24-14-18-8-5-11-28-18/h3-8,11,17,23H,9-10,12-14H2,1-2H3,(H,24,27)
• InChIKey: JWTVNQVQPPOAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.126085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.717308
• LogD (pH = 7.4): 1.8037277
• Log P: 3.8918495
• 摩尔折射率: 125.3361 cm^3
• 极化性: 43.028267 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 4.1
• LOG S: -5.97
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6