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

• ChemBase编号: 372166
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H24ClN3O2/c1-12-9-15-13(2)19(27-20(15)16(22)10-12)21(26)25(3)11-18-14-7-5-4-6-8-17(14)23-24-18/h9-10H,4-8,11H2,1-3H3,(H,23,24)
• InChIKey: WICAJHHDIPBOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.752184
• LogD (pH = 7.4): 4.7522945
• Log P: 4.752296
• 摩尔折射率: 108.4281 cm^3
• 极化性: 41.374237 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 4.89
• LOG S: -6.34
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3