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

• ChemBase编号: 544005
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C#N)ccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C21H25N7/c1-2-28-20(15-27-11-8-23-16-27)24-25-21(28)19-6-9-26(10-7-19)14-18-5-3-4-17(12-18)13-22/h3-5,8,11-12,16,19H,2,6-7,9-10,14-15H2,1H3
• InChIKey: COEIKBDAUFEFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({4-[4-ethyl-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): -1.600885
• LogD (pH = 7.4): 0.6370834
• Log P: 1.5679137
• 摩尔折射率: 111.1666 cm^3
• 极化性: 41.2241 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: 1.35
• LOG S: -2.35
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 6