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

• ChemBase编号: 330651
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: N1(C(=O)Cc2sccc2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1cccs1
• InChI: InChI=1S/C22H25N5O3S/c1-25-11-18(10-24-25)12-26-13-19(30-16-17-4-6-23-7-5-17)14-27(15-22(26)29)21(28)9-20-3-2-8-31-20/h2-8,10-11,19H,9,12-16H2,1H3
• InChIKey: WGDHXUQHCMGCKC-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-2-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-4-(2-thienylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.399858
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6785704
• LogD (pH = 7.4): 0.7815463
• Log P: 0.7830783
• 摩尔折射率: 128.2877 cm^3
• 极化性: 44.833687 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: -2.72
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7