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

• ChemBase编号: 549164
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: N1(C(=O)C2OCCC2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1CCCO1
• InChI: InChI=1S/C21H27N5O4/c1-24-10-17(9-23-24)11-25-12-18(30-15-16-4-6-22-7-5-16)13-26(14-20(25)27)21(28)19-3-2-8-29-19/h4-7,9-10,18-19H,2-3,8,11-15H2,1H3
• InChIKey: GUGJBHGKJJYOJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.263706
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6250186
• LogD (pH = 7.4): -0.5220427
• Log P: -0.5205107
• 摩尔折射率: 120.4156 cm^3
• 极化性: 42.091488 Å^3
• 极化表面积: 89.79 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: 1.13
• LOG S: -0.38
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6