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

• ChemBase编号: 822465
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1)C)NCc1cccs1
• InChI: InChI=1S/C21H24N4OS/c1-25-19-10-9-16(22-13-15-6-3-2-4-7-15)12-18(19)20(24-25)21(26)23-14-17-8-5-11-27-17/h2-8,11,16,22H,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: DKWMZTRFNMIVFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -5.66

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.126083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21357028
• LogD (pH = 7.4): 1.3488933
• Log P: 3.3784282
• 摩尔折射率: 120.2949 cm^3
• 极化性: 41.264362 Å^3
• 极化表面积: 58.95 Å^2