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

• ChemBase编号: 621341
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(c(nn1)C1CCN(c2c(c(ncc2)OC)C#N)CC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H22N8O/c1-25-17(13-27-9-3-7-22-27)23-24-18(25)14-5-10-26(11-6-14)16-4-8-21-19(28-2)15(16)12-20/h3-4,7-9,14H,5-6,10-11,13H2,1-2H3
• InChIKey: PCMAKEWPZYSXRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9165631
• LogD (pH = 7.4): 0.9194833
• Log P: 0.9195206
• 摩尔折射率: 117.9756 cm^3
• 极化性: 38.81559 Å^3
• 极化表面积: 97.68 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: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.62
• 极化表面积: 97.68 Å^2
• 可自由旋转的化学键: 5