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

• ChemBase编号: 355596
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: n1[nH]c2c(c1CNC(=O)c1c(ccc(c1)NC(=O)C)Cl)CCCCC2
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1n[nH]c2c1CCCCC2)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-11(24)21-12-7-8-15(19)14(9-12)18(25)20-10-17-13-5-3-2-4-6-16(13)22-23-17/h7-9H,2-6,10H2,1H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: XRXKCCGZHKWDPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.08799
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6602497
• LogD (pH = 7.4): 2.6603606
• Log P: 2.6603627
• 摩尔折射率: 99.5934 cm^3
• 极化性: 36.528336 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4