3-(3-methoxyphenyl)-N-methyl-N-(quinolin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 667740
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H20N4O2/c1-26(14-17-11-10-15-6-3-4-9-19(15)23-17)22(27)21-13-20(24-25-21)16-7-5-8-18(12-16)28-2/h3-13H,14H2,1-2H3,(H,24,25)
• InChIKey: NGDLUPVHNNADTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-(quinolin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-(quinolin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-(2-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.329255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.329776
• LogD (pH = 7.4): 3.329413
• Log P: 3.3344274
• 摩尔折射率: 107.7338 cm^3
• 极化性: 43.376392 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: 1.65
• LOG S: -3.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5