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: 459103
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c1(n(c(nn1)C1CCN(c2c(C#N)cccn2)CC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H20N8/c1-24-16(13-26-9-3-8-21-26)22-23-18(24)14-5-10-25(11-6-14)17-15(12-19)4-2-7-20-17/h2-4,7-9,14H,5-6,10-11,13H2,1H3
• InChIKey: SISGATNNOWXFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 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): 1.0753711
• LogD (pH = 7.4): 1.077169
• Log P: 1.0771918
• 摩尔折射率: 111.5124 cm^3
• 极化性: 36.276573 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: 0.83
• LOG S: -2.71
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4