N,1-dimethyl-3-(2-methylpropyl)-N-[1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 762755
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C(c1cccnc1)C)C)C)C
• InChI: InChI=1S/C17H24N4O/c1-12(2)9-15-10-16(21(5)19-15)17(22)20(4)13(3)14-7-6-8-18-11-14/h6-8,10-13H,9H2,1-5H3
• InChIKey: IMPASGBUFOSUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-[1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-[1-(pyridin-3-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[1-(3-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0370247
• LogD (pH = 7.4): 2.1050107
• Log P: 2.105969
• 摩尔折射率: 98.9532 cm^3
• 极化性: 33.23795 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -0.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5