1-({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 660633
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCCC1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N7/c1-24-17(15-25-11-4-2-3-5-12-25)22-23-18(24)16-7-13-26(14-8-16)19-20-9-6-10-21-19/h6,9-10,16H,2-5,7-8,11-15H2,1H3
• InChIKey: IPOAYBDKAWJYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-{[4-methyl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24264444
• LogD (pH = 7.4): 1.3672245
• Log P: 1.6835847
• 摩尔折射率: 106.0142 cm^3
• 极化性: 39.057877 Å^3
• 极化表面积: 62.97 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: 2.8
• LOG S: -3.17
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4