1-cyclohexyl-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 508047
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)C2CCCCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccncc1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C24H33N5O3/c1-18(2)29-13-20(12-26-29)24(31)27-14-22(32-17-19-8-10-25-11-9-19)15-28(23(30)16-27)21-6-4-3-5-7-21/h8-13,18,21-22H,3-7,14-17H2,1-2H3
• InChIKey: LAMLZSUXOFBDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(1-isopropylpyrazole-4-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(1-isopropyl-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): 1.6337724
• LogD (pH = 7.4): 1.7366809
• Log P: 1.738212
• 摩尔折射率: 132.9154 cm^3
• 极化性: 46.673767 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: 3.24
• LOG S: -3.53
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5