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

• ChemBase编号: 760832
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H20N4O2/c1-26(14-17-12-11-16-7-5-6-10-20(16)23-17)22(27)21-13-18(24-25-21)15-28-19-8-3-2-4-9-19/h2-13H,14-15H2,1H3,(H,24,25)
• InChIKey: QMABUPDYJORSDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4070911
• LogD (pH = 7.4): 3.4107351
• Log P: 3.4116752
• 摩尔折射率: 107.2102 cm^3
• 极化性: 41.986206 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6