1-methyl-4-{[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 606552
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1(c(nc(n1)C)CN1CCN(CCC1)C)c1nc(ccc1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1nc(nn1c1cccc(n1)C)C
• InChI: InChI=1S/C16H24N6/c1-13-6-4-7-15(17-13)22-16(18-14(2)19-22)12-21-9-5-8-20(3)10-11-21/h4,6-7H,5,8-12H2,1-3H3
• InChIKey: VZJNAUQPXCFZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{[5-methyl-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1,4-diazepane
• 别名: 1-methyl-4-{[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7130145
• LogD (pH = 7.4): 0.011820009
• Log P: 1.4288319
• 摩尔折射率: 89.7515 cm^3
• 极化性: 33.69533 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3