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

• ChemBase编号: 362802
• 分子式: C22H26N6O3S
• 平均质量: 454.54524
• 单一同位素质量: 454.17870972
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H26N6O3S/c1-16-25-19(15-32-16)6-21(29)28-12-20(31-14-17-4-3-5-23-7-17)11-27(22(30)13-28)10-18-8-24-26(2)9-18/h3-5,7-9,15,20H,6,10-14H2,1-2H3
• InChIKey: JPZJYYAPZWJQFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.39984
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.023680402
• LogD (pH = 7.4): 0.037061293
• Log P: 0.03790477
• 摩尔折射率: 130.6749 cm^3
• 极化性: 45.742153 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: 1.6
• LOG S: -2.58
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7