N,N-dimethyl-5-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)thiophene-2-carboxamide

• ChemBase编号: 658793
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c1(sc(cc1)c1cc(c2nn(cc2)Cc2c(cncc2)C)ccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1cccc(c1)c1ccn(n1)Cc1ccncc1C)C
• InChI: InChI=1S/C23H22N4OS/c1-16-14-24-11-9-19(16)15-27-12-10-20(25-27)17-5-4-6-18(13-17)21-7-8-22(29-21)23(28)26(2)3/h4-14H,15H2,1-3H3
• InChIKey: JQEJNFOVKDBIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(3-{1-[(3-methylpyridin-4-yl)methyl]pyrazol-3-yl}phenyl)thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-(3-{1-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9192362
• LogD (pH = 7.4): 4.2997813
• Log P: 4.309209
• 摩尔折射率: 127.9045 cm^3
• 极化性: 46.473717 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5