N-(butan-2-yl)-3-methyl-1-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 383085
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CC)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(CC)C)Cc1ccncc1)C
• InChI: InChI=1S/C18H26N4O/c1-5-11-21-13-17(15(4)20-21)18(23)22(14(3)6-2)12-16-7-9-19-10-8-16/h7-10,13-14H,5-6,11-12H2,1-4H3
• InChIKey: DTYZRASWXPRZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-methyl-1-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-(pyridin-4-ylmethyl)-N-(sec-butyl)pyrazole-4-carboxamide
• 别名: N-(sec-butyl)-3-methyl-1-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4027736
• LogD (pH = 7.4): 2.5108838
• Log P: 2.5125048
• 摩尔折射率: 103.8444 cm^3
• 极化性: 35.07813 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.43
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7