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

• ChemBase编号: 575260
• 分子式: C26H28N6O2S
• 平均质量: 488.60452
• 单一同位素质量: 488.19944517
• SMILES: N1(C(=O)CN(Cc2nc(cs2)c2ccccc2)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H28N6O2S/c1-30-12-21(11-28-30)13-32-15-23(34-18-20-6-5-9-27-10-20)14-31(17-26(32)33)16-25-29-24(19-35-25)22-7-3-2-4-8-22/h2-12,19,23H,13-18H2,1H3
• InChIKey: YOHSUKBQTNIYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(3-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): 1.8206433
• LogD (pH = 7.4): 2.288894
• Log P: 2.2984707
• 摩尔折射率: 146.3169 cm^3
• 极化性: 53.330204 Å^3
• 极化表面积: 76.38 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: 2.95
• LOG S: -2.75
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8