N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 741592
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: N(C(=O)c1ccc(n2cnnc2)cc1)(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc(cc1)n1cnnc1)C1CC1
• InChI: InChI=1S/C18H18N4OS/c1-13-2-9-17(24-13)10-22(16-7-8-16)18(23)14-3-5-15(6-4-14)21-11-19-20-12-21/h2-6,9,11-12,16H,7-8,10H2,1H3
• InChIKey: QVRMGWFNPCSPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.822595
• LogD (pH = 7.4): 2.822729
• Log P: 2.822731
• 摩尔折射率: 106.8644 cm^3
• 极化性: 36.008953 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: 1.82
• LOG S: -3.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5