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

• ChemBase编号: 857948
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1[nH]c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C19H19N5OS/c1-11-4-6-13-14(8-11)21-18(20-13)10-24(3)19(25)16-9-15(22-23-16)17-7-5-12(2)26-17/h4-9H,10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: PWIKYMLULXWOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.960762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2767916
• LogD (pH = 7.4): 3.5324442
• Log P: 3.548827
• 摩尔折射率: 103.0964 cm^3
• 极化性: 40.70995 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4