N,1-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 655014
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)c1cccs1)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H20N6OS/c1-11(2)22-10-17-18-15(22)9-20(3)16(23)13-8-12(19-21(13)4)14-6-5-7-24-14/h5-8,10-11H,9H2,1-4H3
• InChIKey: IVMLUFBCJQXKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-5-(thiophen-2-yl)pyrazole-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,1-dimethyl-3-(2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1449847
• LogD (pH = 7.4): 1.1450987
• Log P: 1.1451001
• 摩尔折射率: 106.5395 cm^3
• 极化性: 36.023796 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5