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

• ChemBase编号: 645219
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnc1C1CCN(c2c(c(ncc2)OC)C#N)CC1)CN1CCCC1)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H27N7O/c1-25-18(14-26-9-3-4-10-26)23-24-19(25)15-6-11-27(12-7-15)17-5-8-22-20(28-2)16(17)13-21/h5,8,15H,3-4,6-7,9-12,14H2,1-2H3
• InChIKey: CEIKVGDGOYBNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[4-methyl-5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{4-[4-methyl-5-(pyrrolidin-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): -0.47610664
• LogD (pH = 7.4): 0.9437971
• Log P: 1.1143817
• 摩尔折射率: 110.5433 cm^3
• 极化性: 40.630863 Å^3
• 极化表面积: 83.1 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: 2.23
• LOG S: -3.14
• 极化表面积: 83.1 Å^2
• 可自由旋转的化学键: 5