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

• ChemBase编号: 369622
• 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(c2c(C#N)ccc(n2)C)CC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C19H22N8/c1-14-4-5-16(12-20)18(22-14)26-10-6-15(7-11-26)19-24-23-17(25(19)2)13-27-9-3-8-21-27/h3-5,8-9,15H,6-7,10-11,13H2,1-2H3
• InChIKey: KVVDIYIOKNSLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{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: 6-methyl-2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2027932
• LogD (pH = 7.4): 1.2084891
• Log P: 1.208562
• 摩尔折射率: 116.1039 cm^3
• 极化性: 38.038177 Å^3
• 极化表面积: 88.45 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: 1.29
• LOG S: -3.21
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4