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

• ChemBase编号: 323036
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N(Cc2cc3c(nc2)cccc3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C22H20N4O2/c1-26(14-15-10-16-6-3-4-9-20(16)23-12-15)22(27)19-13-24-25-21(19)17-7-5-8-18(11-17)28-2/h3-13H,14H2,1-2H3,(H,24,25)
• InChIKey: LIHHNQKUKVSGHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.615273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3136146
• LogD (pH = 7.4): 3.3324425
• Log P: 3.3329544
• 摩尔折射率: 108.3785 cm^3
• 极化性: 43.37532 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.97
• LOG S: -3.6
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5