1-(2-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 344258
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C22H20N4O2/c1-25(14-16-11-17-7-3-4-8-19(17)23-12-16)22(27)18-13-24-26(15-18)20-9-5-6-10-21(20)28-2/h3-13,15H,14H2,1-2H3
• InChIKey: YEQLUAFVQDBBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-(3-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0621953
• LogD (pH = 7.4): 3.081264
• Log P: 3.0815132
• 摩尔折射率: 108.2886 cm^3
• 极化性: 42.677105 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.26
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5