1-cyclohexyl-4-(1-ethyl-1H-pyrazole-4-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 778119
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)C2CCCCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C23H31N5O3/c1-2-27-13-19(12-25-27)23(30)26-14-21(31-17-18-8-10-24-11-9-18)15-28(22(29)16-26)20-6-4-3-5-7-20/h8-13,20-21H,2-7,14-17H2,1H3
• InChIKey: NAVFWOXRQOXWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(1-ethyl-1H-pyrazole-4-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(1-ethylpyrazole-4-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.402025
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2171966
• LogD (pH = 7.4): 1.3201058
• Log P: 1.3216369
• 摩尔折射率: 128.4966 cm^3
• 极化性: 44.83749 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.07
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5