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

• ChemBase编号: 716358
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(n(c(nn1)C1CN(Cc2cc(C#N)ccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H23N7/c1-25-19(15-27-10-4-8-22-27)23-24-20(25)18-7-3-9-26(14-18)13-17-6-2-5-16(11-17)12-21/h2,4-6,8,10-11,18H,3,7,9,13-15H2,1H3
• InChIKey: MMKLUSRQVXQYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({3-[4-methyl-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): -1.1463546
• LogD (pH = 7.4): 0.6126435
• Log P: 1.6896671
• 摩尔折射率: 117.3159 cm^3
• 极化性: 39.376545 Å^3
• 极化表面积: 75.56 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: 1.3
• LOG S: -2.2
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 5