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

• ChemBase编号: 509855
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H18N4OS/c1-13-8-9-19(26-13)17-11-18(23-22-17)20(25)24(2)12-14-5-3-7-16-15(14)6-4-10-21-16/h3-11H,12H2,1-2H3,(H,22,23)
• InChIKey: KTUIIARSEYDBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.964027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.815402
• LogD (pH = 7.4): 3.822
• Log P: 3.8336356
• 摩尔折射率: 103.739 cm^3
• 极化性: 41.26163 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4