4-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 314453
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1cc(n2cccc2)c(cc1)Cl)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc(c(c1)n1cccc1)Cl)C
• InChI: InChI=1S/C17H18ClN5O/c1-3-22-12-19-20-16(22)11-21(2)17(24)13-6-7-14(18)15(10-13)23-8-4-5-9-23/h4-10,12H,3,11H2,1-2H3
• InChIKey: SXORQHZWFHHMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(pyrrol-1-yl)benzamide
• 别名: 4-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.135885
• LogD (pH = 7.4): 2.136002
• Log P: 2.1360035
• 摩尔折射率: 106.2429 cm^3
• 极化性: 35.843014 Å^3
• 极化表面积: 55.95 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: 1.91
• LOG S: -3.34
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5