3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 366923
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cc(C#N)ccc2)CCC1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H28N6/c1-25-20(16-26-9-2-3-10-26)23-24-21(25)19-8-5-11-27(15-19)14-18-7-4-6-17(12-18)13-22/h4,6-7,12,19H,2-3,5,8-11,14-16H2,1H3
• InChIKey: UJQOKGKUMRKTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.483582
• LogD (pH = 7.4): 0.6712217
• Log P: 1.8845282
• 摩尔折射率: 109.8836 cm^3
• 极化性: 41.219765 Å^3
• 极化表面积: 60.98 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.73
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5