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

• ChemBase编号: 493129
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccsc1
• InChI: InChI=1S/C21H23N5O3S/c1-24-9-17(8-23-24)10-25-11-19(29-14-16-2-5-22-6-3-16)12-26(13-20(25)27)21(28)18-4-7-30-15-18/h2-9,15,19H,10-14H2,1H3
• InChIKey: CQDGNDNPZKLVFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.387545
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5659656
• LogD (pH = 7.4): 0.6689415
• Log P: 0.6704735
• 摩尔折射率: 124.4522 cm^3
• 极化性: 42.802998 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.12
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6