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

• ChemBase编号: 548022
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(CC2)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-2-21-20(25)19-17-12-16(22-15-8-9-15)10-11-18(17)24(23-19)13-14-6-4-3-5-7-14/h3-7,15-16,22H,2,8-13H2,1H3,(H,21,25)
• InChIKey: BZJSPVSQRXUYJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.285127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5936894
• LogD (pH = 7.4): 0.57627124
• Log P: 2.563446
• 摩尔折射率: 110.7522 cm^3
• 极化性: 37.816803 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.0
• LOG S: -4.64
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5