5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 708613
• 分子式: C19H20ClN5O3
• 平均质量: 401.8468
• 单一同位素质量: 401.12546721
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H20ClN5O3/c1-12(16-6-7-21-11-22-16)25(2)19(26)17-8-13(23-24-17)10-28-18-5-4-14(27-3)9-15(18)20/h4-9,11-12H,10H2,1-3H3,(H,23,24)
• InChIKey: XCINSJHQOHGQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.076958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3456132
• LogD (pH = 7.4): 2.344757
• Log P: 2.3456478
• 摩尔折射率: 105.7151 cm^3
• 极化性: 39.88997 Å^3
• 极化表面积: 93.23 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.16
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 6