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

• ChemBase编号: 366960
• 分子式: C22H23ClN6O3
• 平均质量: 454.90942
• 单一同位素质量: 454.15201631
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H23ClN6O3/c1-27-10-17(9-26-27)11-28-12-19(32-15-16-3-2-5-24-8-16)13-29(14-21(28)30)22(31)18-4-6-25-20(23)7-18/h2-10,19H,11-15H2,1H3
• InChIKey: CXTRZCFAGUCLAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.387562
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4363527
• LogD (pH = 7.4): 0.4957546
• Log P: 0.496581
• 摩尔折射率: 131.0556 cm^3
• 极化性: 45.19041 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: 1.25
• LOG S: -2.46
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6