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

• ChemBase编号: 529179
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc(c(cc1)O)Cl)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H20ClN3O2/c1-21(17(23)11-7-8-16(22)13(18)9-11)10-15-12-5-3-2-4-6-14(12)19-20-15/h7-9,22H,2-6,10H2,1H3,(H,19,20)
• InChIKey: ZRWCOVOYZAGMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9536247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3277483
• LogD (pH = 7.4): 2.7726374
• Log P: 3.3427632
• 摩尔折射率: 91.608 cm^3
• 极化性: 34.087574 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.57
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3