N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-1-phenylcyclopentane-1-carboxamide

• ChemBase编号: 667374
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(cnn1)CC)CN(C(=O)C1(c2ccccc2)CCCC1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O/c1-3-22-14-19-20-16(22)13-21(2)17(23)18(11-7-8-12-18)15-9-5-4-6-10-15/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3
• InChIKey: VZYFJSMXFKBCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.074899
• LogD (pH = 7.4): 2.075016
• Log P: 2.0750175
• 摩尔折射率: 92.2124 cm^3
• 极化性: 34.666042 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4