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

• ChemBase编号: 458339
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)cccn2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H22N8/c21-12-16-2-1-7-23-19(16)27-9-5-15(6-10-27)20-25-24-18(28(20)17-3-4-17)13-26-11-8-22-14-26/h1-2,7-8,11,14-15,17H,3-6,9-10,13H2
• InChIKey: MBPHEHIKPSJTSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6930216
• LogD (pH = 7.4): 1.1593728
• Log P: 1.2201024
• 摩尔折射率: 107.6717 cm^3
• 极化性: 39.234287 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: 0.43
• LOG S: -2.56
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5