4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 631218
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-19-14-23(28(2)27-19)25(32)30-16-22(33-18-21-8-11-26-12-9-21)15-29(24(31)17-30)13-10-20-6-4-3-5-7-20/h3-9,11-12,14,22H,10,13,15-18H2,1-2H3
• InChIKey: JDGRYFSGFOSALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.430878
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1255182
• LogD (pH = 7.4): 1.2285316
• Log P: 1.230064
• 摩尔折射率: 136.5704 cm^3
• 极化性: 47.698616 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.44
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7