1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(6-methylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 492364
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H26N6O3/c1-17-3-4-20(10-25-17)23(31)29-14-21(32-16-18-5-7-24-8-6-18)13-28(22(30)15-29)12-19-9-26-27(2)11-19/h3-11,21H,12-16H2,1-2H3
• InChIKey: QOOMEJGLEIXBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(6-methylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-(6-methylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(6-methyl-3-pyridinyl)carbonyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.387527
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32924083
• LogD (pH = 7.4): -0.19817378
• Log P: -0.1962707
• 摩尔折射率: 129.781 cm^3
• 极化性: 44.976326 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.11
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6