1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 405412
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H22N4O4/c1-12-10-20-18(25)6-7-23(12)19(26)17-9-15(21-22-17)11-27-16-5-3-4-14(8-16)13(2)24/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: SBGOHDKSDVFIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-({5-[(3-acetylphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.078113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3824902
• LogD (pH = 7.4): 0.38161454
• Log P: 0.38250265
• 摩尔折射率: 99.554 cm^3
• 极化性: 37.410927 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.8
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5