6-(cyclopropylmethoxy)-4-(1H-indazole-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 625761
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O3/c29-21-14-28(23(30)22-19-5-1-2-6-20(19)25-26-22)13-18(31-15-16-7-8-16)12-27(21)11-17-4-3-9-24-10-17/h1-6,9-10,16,18H,7-8,11-15H2,(H,25,26)
• InChIKey: SUKGGWXLLOWGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(1H-indazole-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(1H-indazole-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-(1H-indazol-3-ylcarbonyl)-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 10.185615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1549066
• LogD (pH = 7.4): 1.2254847
• Log P: 1.2271879
• 摩尔折射率: 115.4155 cm^3
• 极化性: 45.038937 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.59
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6