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

• ChemBase编号: 587348
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: n1(c(nnc1C1CCN(Cc2c(C#N)cccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C22H25N7/c23-13-18-3-1-2-4-19(18)14-27-10-7-17(8-11-27)22-26-25-21(29(22)20-5-6-20)15-28-12-9-24-16-28/h1-4,9,12,16-17,20H,5-8,10-11,14-15H2
• InChIKey: UWCOQKUANSUSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[4-cyclopropyl-5-(1H-imidazol-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): -0.8547326
• LogD (pH = 7.4): 1.2527751
• Log P: 1.6766702
• 摩尔折射率: 113.6292 cm^3
• 极化性: 42.3375 Å^3
• 极化表面积: 75.56 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: 0
• Log P: 0.8
• LOG S: -1.97
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 6