1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 473695
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: N1(C(=O)Cn2ncnc2)CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C19H26N6O3/c1-15(2)7-23-8-17(28-12-16-4-3-5-20-6-16)9-24(10-18(23)26)19(27)11-25-14-21-13-22-25/h3-6,13-15,17H,7-12H2,1-2H3
• InChIKey: HGGXSELXYXAHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-(3-pyridinylmethoxy)-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.443907
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5166098
• LogD (pH = 7.4): -0.45708555
• Log P: -0.45625764
• 摩尔折射率: 114.4805 cm^3
• 极化性: 39.48103 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -0.52
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6