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

• ChemBase编号: 340882
• 分子式: C20H28N6O3S
• 平均质量: 432.53972
• 单一同位素质量: 432.19435979
• SMILES: n1(c(nnc1)SCC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CSc1nncn1C)C
• InChI: InChI=1S/C20H28N6O3S/c1-15(2)8-25-9-17(29-12-16-5-4-6-21-7-16)10-26(11-18(25)27)19(28)13-30-20-23-22-14-24(20)3/h4-7,14-15,17H,8-13H2,1-3H3
• InChIKey: JKXZDZLELIHMSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.560596
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11198191
• LogD (pH = 7.4): -0.052537326
• Log P: -0.051710416
• 摩尔折射率: 116.8505 cm^3
• 极化性: 44.323254 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.97
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7