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

• ChemBase编号: 568270
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: c1(c(nn(c1)C)C)CN1CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccncc2)CN(CC1=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C22H28N6O2S/c1-16-19(8-26(3)25-16)9-27-11-21(30-14-18-4-6-23-7-5-18)12-28(22(29)13-27)10-20-15-31-17(2)24-20/h4-8,15,21H,9-14H2,1-3H3
• InChIKey: FNVMRXUWFBWTHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35909235
• LogD (pH = 7.4): 0.49976283
• Log P: 0.5281355
• 摩尔折射率: 130.7357 cm^3
• 极化性: 45.932316 Å^3
• 极化表面积: 76.38 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: 1.8
• LOG S: -0.89
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7