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

• ChemBase编号: 403673
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C#N)ccc2)CC1)CN1CCCC1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H28N6/c1-25-20(16-26-9-2-3-10-26)23-24-21(25)19-7-11-27(12-8-19)15-18-6-4-5-17(13-18)14-22/h4-6,13,19H,2-3,7-12,15-16H2,1H3
• InChIKey: DUWYSWUDINJWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({4-[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): -2.4624736
• LogD (pH = 7.4): 0.7136628
• Log P: 1.7286208
• 摩尔折射率: 110.0376 cm^3
• 极化性: 41.22007 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: 1.79
• LOG S: -2.64
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5