1-cyclohexyl-4-(5-methyl-1H-indazole-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 388735
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C26H31N5O3/c1-18-9-10-23-22(12-18)25(29-28-23)26(33)30-14-21(34-17-19-6-5-11-27-13-19)15-31(24(32)16-30)20-7-3-2-4-8-20/h5-6,9-13,20-21H,2-4,7-8,14-17H2,1H3,(H,28,29)
• InChIKey: WKALFHLPVRQXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(5-methyl-1H-indazole-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(5-methyl-1H-indazole-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(5-methyl-1H-indazol-3-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.376281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6991491
• LogD (pH = 7.4): 2.75803
• Log P: 2.7593024
• 摩尔折射率: 129.5289 cm^3
• 极化性: 50.48042 Å^3

Provided by Chembridge

• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.7