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

• ChemBase编号: 863547
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccc(C#N)cc2)CC1)CC)Cn1nccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C21H25N7/c1-2-28-20(16-27-11-3-10-23-27)24-25-21(28)19-8-12-26(13-9-19)15-18-6-4-17(14-22)5-7-18/h3-7,10-11,19H,2,8-9,12-13,15-16H2,1H3
• InChIKey: JLQRWEMRCNSOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 4-({4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 4-({4-[4-ethyl-5-(1H-pyrazol-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): -0.82215524
• LogD (pH = 7.4): 0.9504128
• Log P: 1.8905677
• 摩尔折射率: 122.2185 cm^3
• 极化性: 41.217773 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: 1.73
• LOG S: -2.67
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 6