1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 570011
• 分子式: C23H28N6O3S
• 平均质量: 468.57182
• 单一同位素质量: 468.19435979
• SMILES: N1(C(=O)CN(C(=O)CCc2cn(nc2)C)CC(C1)OCc1ncccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C23H28N6O3S/c1-17-26-20(16-33-17)11-28-12-21(32-15-19-5-3-4-8-24-19)13-29(14-23(28)31)22(30)7-6-18-9-25-27(2)10-18/h3-5,8-10,16,21H,6-7,11-15H2,1-2H3
• InChIKey: MULNVXBKGBPJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(1-methylpyrazol-4-yl)propanoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.38521
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2503429
• LogD (pH = 7.4): 0.25944972
• Log P: 0.2595669
• 摩尔折射率: 134.6035 cm^3
• 极化性: 47.576714 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: 1.15
• LOG S: -2.36
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8