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

• ChemBase编号: 402428
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: n1(c(nnc1C1CCN(c2nc(C#N)ccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H22N8/c21-12-16-2-1-3-18(23-16)27-9-6-15(7-10-27)20-25-24-19(28(20)17-4-5-17)13-26-11-8-22-14-26/h1-3,8,11,14-15,17H,4-7,9-10,13H2
• InChIKey: DZNNCBNNPDRQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-cyclopropyl-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-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[4-cyclopropyl-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): 1.079493
• LogD (pH = 7.4): 1.545231
• Log P: 1.6059527
• 摩尔折射率: 107.2997 cm^3
• 极化性: 39.238277 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: 0.25
• LOG S: -3.72
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5