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

• ChemBase编号: 512806
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-26-25(30)24-22-15-20(27-21-13-18-9-5-6-10-19(18)14-21)11-12-23(22)29(28-24)16-17-7-3-2-4-8-17/h2-10,20-21,27H,11-16H2,1H3,(H,26,30)
• InChIKey: JFSMZHLYLJQCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6457402
• LogD (pH = 7.4): 1.4825482
• Log P: 3.8538635
• 摩尔折射率: 131.1398 cm^3
• 极化性: 45.421444 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -5.72
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5