N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 739768
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-11-9-20-16(13(3)18(11)25-5)10-23(4)19(24)15-8-14(21-22-15)17-7-6-12(2)26-17/h6-9H,10H2,1-5H3,(H,21,22)
• InChIKey: JKLAXILLGNZKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.964313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4582367
• LogD (pH = 7.4): 3.340637
• Log P: 3.408952
• 摩尔折射率: 103.6842 cm^3
• 极化性: 39.77766 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: 2.01
• LOG S: -3.62
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5