N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 345599
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H25N5O/c1-5-24-17-9-7-6-8-15(17)16(22-24)12-20-19(25)18-11-14(10-13(2)3)21-23(18)4/h6-9,11,13H,5,10,12H2,1-4H3,(H,20,25)
• InChIKey: MQOJJAFYTRLENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.22436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.568317
• LogD (pH = 7.4): 2.5684068
• Log P: 2.568408
• 摩尔折射率: 121.2521 cm^3
• 极化性: 38.37132 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6