4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 368646
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H33N5O4/c1-20-14-21(2)32(29-20)13-10-26(33)31-17-25(36-19-23-8-11-28-12-9-23)16-30(27(34)18-31)15-22-4-6-24(35-3)7-5-22/h4-9,11-12,14,25H,10,13,15-19H2,1-3H3
• InChIKey: WVULBEBFNKOLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(4-methoxybenzyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401323
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0132465
• LogD (pH = 7.4): 1.1191356
• Log P: 1.1207049
• 摩尔折射率: 147.0786 cm^3
• 极化性: 52.271744 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.66
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8