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

• ChemBase编号: 627617
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc(C#N)ccc2)CCC1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H23N7/c1-25-19(14-27-9-7-22-15-27)23-24-20(25)18-6-3-8-26(13-18)12-17-5-2-4-16(10-17)11-21/h2,4-5,7,9-10,15,18H,3,6,8,12-14H2,1H3
• InChIKey: FSOHKIPFDRHGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.9984093
• LogD (pH = 7.4): 0.22264569
• Log P: 1.3670131
• 摩尔折射率: 106.264 cm^3
• 极化性: 39.3828 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: 0.92
• LOG S: -1.88
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 5