N-(3-hydroxypropyl)-1,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 540837
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCO)c(n(nc1)C)C
• Canonical SMILES: OCCCN(C(=O)c1cnn(c1C)C)Cc1ccncc1
• InChI: InChI=1S/C15H20N4O2/c1-12-14(10-17-18(12)2)15(21)19(8-3-9-20)11-13-4-6-16-7-5-13/h4-7,10,20H,3,8-9,11H2,1-2H3
• InChIKey: AZSLIESYJIQKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33432963
• LogD (pH = 7.4): -0.2263021
• Log P: -0.22468196
• 摩尔折射率: 92.5963 cm^3
• 极化性: 30.196037 Å^3
• 极化表面积: 71.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -0.58
• 极化表面积: 71.25 Å^2