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

• ChemBase编号: 692903
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H22N8/c21-12-15-3-6-23-18(11-15)27-8-4-16(5-9-27)20-25-24-19(28(20)17-1-2-17)13-26-10-7-22-14-26/h3,6-7,10-11,14,16-17H,1-2,4-5,8-9,13H2
• InChIKey: QRFAIHZBYJCZIQ-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-4-carbonitrile
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69375783
• LogD (pH = 7.4): 1.1593821
• Log P: 1.2201024
• 摩尔折射率: 107.6717 cm^3
• 极化性: 39.23232 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: 0.15
• LOG S: -3.63
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5