4-chloro-N-(3-hydroxypropyl)-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 363877
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1nn(cc1Cl)C)Cc1cccnc1
• InChI: InChI=1S/C14H17ClN4O2/c1-18-10-12(15)13(17-18)14(21)19(6-3-7-20)9-11-4-2-5-16-8-11/h2,4-5,8,10,20H,3,6-7,9H2,1H3
• InChIKey: JAHHDFIFYFUCAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4933886
• LogD (pH = 7.4): 0.56464225
• Log P: 0.5656517
• 摩尔折射率: 91.8794 cm^3
• 极化性: 30.39858 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -1.04
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6