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

• ChemBase编号: 860328
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: N1(C(=O)Cc2cscc2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1ccsc1
• InChI: InChI=1S/C22H25N5O3S/c1-25-10-19(9-24-25)11-26-12-20(30-15-17-2-5-23-6-3-17)13-27(14-22(26)29)21(28)8-18-4-7-31-16-18/h2-7,9-10,16,20H,8,11-15H2,1H3
• InChIKey: HYNBSWXLGGFSHA-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-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-4-(3-thienylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.399876
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54613096
• LogD (pH = 7.4): 0.6491069
• Log P: 0.6506389
• 摩尔折射率: 128.5036 cm^3
• 极化性: 44.831604 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.7
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7