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

• ChemBase编号: 768871
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(nn(c1CCC(C2)N(CC)CC)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NC)CC
• InChI: InChI=1S/C20H28N4O/c1-4-23(5-2)16-11-12-18-17(13-16)19(20(25)21-3)22-24(18)14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3,(H,21,25)
• InChIKey: HMRYGUWVACZTTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5269968
• LogD (pH = 7.4): 0.81503576
• Log P: 2.8377376
• 摩尔折射率: 113.5843 cm^3
• 极化性: 38.54693 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: 2.71
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3