2-(4-acetyl-1,4-diazepan-1-yl)-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase编号: 589513
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(n2nccc2)cc(cc1)C)C(N1CCN(C(=O)C)CCC1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-14-5-6-16(17(13-14)23-10-3-7-20-23)18(19(25)26)22-9-4-8-21(11-12-22)15(2)24/h3,5-7,10,13,18H,4,8-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: QSBJUKPWQLULHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)[4-methyl-2-(pyrazol-1-yl)phenyl]acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)[4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9580797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3879554
• LogD (pH = 7.4): -1.4045217
• Log P: -1.3879797
• 摩尔折射率: 99.0202 cm^3
• 极化性: 38.26088 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.47
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4