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

• ChemBase编号: 687255
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1)CC2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C24H28N4O/c1-27(2)24(29)23-21-15-20(25-16-18-9-5-3-6-10-18)13-14-22(21)28(26-23)17-19-11-7-4-8-12-19/h3-12,20,25H,13-17H2,1-2H3
• InChIKey: DKIWDVOJDMMGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5251346
• LogD (pH = 7.4): 1.6640677
• Log P: 3.6892228
• 摩尔折射率: 128.3017 cm^3
• 极化性: 44.46693 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: 2.24
• LOG S: -5.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6