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

• ChemBase编号: 501124
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: N1(C(=O)CN(C(=O)CCc2sccc2)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C23H27N5O3S/c1-26-12-19(11-25-26)13-27-14-20(31-17-18-4-2-8-24-10-18)15-28(16-23(27)30)22(29)7-6-21-5-3-9-32-21/h2-5,8-12,20H,6-7,13-17H2,1H3
• InChIKey: AOJQOUFZZQBLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.2268206
• Log P: 1.227647
• 摩尔折射率: 133.0427 cm^3
• 极化性: 46.668327 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.400301
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1674191

Provided by Chembridge

• Log P: 1.96
• LOG S: -2.41
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0