2-cyano-N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 351114
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)NCC1CCN(C1)Cc1ncnn1CC
• InChI: InChI=1S/C18H22N6O/c1-2-24-17(21-13-22-24)12-23-8-7-14(11-23)10-20-18(25)16-6-4-3-5-15(16)9-19/h3-6,13-14H,2,7-8,10-12H2,1H3,(H,20,25)
• InChIKey: WXISXMKCEOQYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-cyano-N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 2-cyano-N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.671045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4618616
• LogD (pH = 7.4): 0.78063875
• Log P: 0.8838412
• 摩尔折射率: 108.0897 cm^3
• 极化性: 35.97001 Å^3
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.53
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 6