1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 595167
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C17H24N6O/c1-15-12-16(5-6-19-15)21-7-3-8-22(11-10-21)17(24)4-2-9-23-14-18-13-20-23/h5-6,12-14H,2-4,7-11H2,1H3
• InChIKey: OZWIMCRIDAUQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(2-methyl-4-pyridinyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3776315
• LogD (pH = 7.4): -1.1824422
• Log P: 0.07055027
• 摩尔折射率: 105.1387 cm^3
• 极化性: 34.91757 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.16
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5