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

• ChemBase编号: 833097
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2nccc(C#N)c2)CC1)CC)Cn1nccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C19H22N8/c1-2-27-18(14-26-9-3-7-22-26)23-24-19(27)16-5-10-25(11-6-16)17-12-15(13-20)4-8-21-17/h3-4,7-9,12,16H,2,5-6,10-11,14H2,1H3
• InChIKey: SMVATTQBEOEXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[4-ethyl-5-(1H-pyrazol-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): 1.4329513
• LogD (pH = 7.4): 1.4339867
• Log P: 1.4339998
• 摩尔折射率: 116.261 cm^3
• 极化性: 38.111263 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: 1.08
• LOG S: -3.03
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5