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

• ChemBase编号: 613102
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N(Cc2ncccc2)C(CO)CC)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(CO)CC)Cc1ccccn1)C
• InChI: InChI=1S/C18H26N4O2/c1-4-10-21-12-17(14(3)20-21)18(24)22(16(5-2)13-23)11-15-8-6-7-9-19-15/h6-9,12,16,23H,4-5,10-11,13H2,1-3H3
• InChIKey: VOCSDOPQLGETGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-methyl-1-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-methyl-1-propyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-methyl-1-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5292741
• LogD (pH = 7.4): 1.5468379
• Log P: 1.5470668
• 摩尔折射率: 104.8659 cm^3
• 极化性: 35.706936 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.7
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8