1-benzyl-5-(cyclopropylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 359741
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-20-19(24)18-16-11-15(21-14-7-8-14)9-10-17(16)23(22-18)12-13-5-3-2-4-6-13/h2-6,14-15,21H,7-12H2,1H3,(H,20,24)
• InChIKey: RSNAKZAMNKVCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(cyclopropylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(cyclopropylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-(cyclopropylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.178311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9505058
• LogD (pH = 7.4): 0.21941876
• Log P: 2.206638
• 摩尔折射率: 106.0036 cm^3
• 极化性: 35.974857 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: 1.47
• LOG S: -4.04
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5