6-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 777721
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: n1(c(nnc1C1CCN(c2nc(C#N)ccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C19H22N8/c1-2-27-18(13-25-11-8-21-14-25)23-24-19(27)15-6-9-26(10-7-15)17-5-3-4-16(12-20)22-17/h3-5,8,11,14-15H,2,6-7,9-10,13H2,1H3
• InChIKey: KMIJVJMQXXKYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9706845
• LogD (pH = 7.4): 1.4364736
• Log P: 1.4971962
• 摩尔折射率: 104.8371 cm^3
• 极化性: 38.123386 Å^3
• 极化表面积: 88.45 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: 0.81
• LOG S: -2.8
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5