1-benzyl-N-ethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 331780
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(NCC(C)C)CC2)Cc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-4-22-21(26)20-18-12-17(23-13-15(2)3)10-11-19(18)25(24-20)14-16-8-6-5-7-9-16/h5-9,15,17,23H,4,10-14H2,1-3H3,(H,22,26)
• InChIKey: NNWYUPITWWUKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-ethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N-ethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N-ethyl-5-(isobutylamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.285154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12160391
• LogD (pH = 7.4): 0.80008864
• Log P: 3.3421848
• 摩尔折射率: 117.2852 cm^3
• 极化性: 40.38999 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.1
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5