4-chloro-N-(2-methoxyethyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 334322
• 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(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn(cc1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C14H17ClN4O2/c1-18-10-12(15)13(17-18)14(20)19(7-8-21-2)9-11-3-5-16-6-4-11/h3-6,10H,7-9H2,1-2H3
• InChIKey: HVQYUMIVIACQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(2-methoxyethyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-(2-methoxyethyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(2-methoxyethyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0392181
• LogD (pH = 7.4): 1.1471989
• Log P: 1.1488185
• 摩尔折射率: 91.7652 cm^3
• 极化性: 30.467682 Å^3
• 极化表面积: 60.25 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: 0
• Log P: -0.05
• LOG S: -1.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6