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

• ChemBase编号: 721337
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2c(C#N)ccc(n2)C)CCC1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C20H27N7/c1-15-7-8-16(12-21)19(22-15)27-11-5-6-17(13-27)20-24-23-18(25(20)2)14-26-9-3-4-10-26/h7-8,17H,3-6,9-11,13-14H2,1-2H3
• InChIKey: VJEMKEBDHXMBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{3-[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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.027705567
• LogD (pH = 7.4): 1.3907856
• Log P: 1.5593306
• 摩尔折射率: 108.5176 cm^3
• 极化性: 39.863777 Å^3
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.75
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4