N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-acetamido-2-hydroxybenzamide

• ChemBase编号: 714845
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1[nH]c2c(c1CNC(=O)c1c(ccc(c1)NC(=O)C)O)CCCCC2
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1n[nH]c2c1CCCCC2)O
• InChI: InChI=1S/C18H22N4O3/c1-11(23)20-12-7-8-17(24)14(9-12)18(25)19-10-16-13-5-3-2-4-6-15(13)21-22-16/h7-9,24H,2-6,10H2,1H3,(H,19,25)(H,20,23)(H,21,22)
• InChIKey: QYRAZFLISVPYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-acetamido-2-hydroxybenzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-acetamido-2-hydroxybenzamide
• 别名: 5-(acetylamino)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.150316
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.4016762
• LogD (pH = 7.4): 2.3322732
• Log P: 2.4027526
• 摩尔折射率: 96.7695 cm^3
• 极化性: 35.243977 Å^3
• 极化表面积: 107.11 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: 4
• 质子供体: 4
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4