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

• ChemBase编号: 506761
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC)C(=O)NC
• Canonical SMILES: CCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NC
• InChI: InChI=1S/C18H24N4O/c1-3-20-14-9-10-16-15(11-14)17(18(23)19-2)21-22(16)12-13-7-5-4-6-8-13/h4-8,14,20H,3,9-12H2,1-2H3,(H,19,23)
• InChIKey: HOJBUVKAJMHPJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1016443
• LogD (pH = 7.4): -0.18375815
• Log P: 2.0978816
• 摩尔折射率: 103.541 cm^3
• 极化性: 34.861958 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: 1.65
• LOG S: -3.66
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3