N-methyl-3-(5-methylthiophen-2-yl)-N-(quinolin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 381195
• 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(ncc1)cccc2)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H18N4OS/c1-13-7-8-19(26-13)17-11-18(23-22-17)20(25)24(2)12-14-9-10-21-16-6-4-3-5-15(14)16/h3-11H,12H2,1-2H3,(H,22,23)
• InChIKey: DXUISMMNMFRCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylthiophen-2-yl)-N-(quinolin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(5-methylthiophen-2-yl)-N-(quinolin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-thienyl)-N-(4-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.964031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8018847
• LogD (pH = 7.4): 3.8218188
• Log P: 3.8336356
• 摩尔折射率: 103.739 cm^3
• 极化性: 41.261654 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