N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 706455
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1[nH]c2c(c1CNC(=O)C1CC=CCC1)CCCCC2
• Canonical SMILES: O=C(C1CCC=CC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H23N3O/c20-16(12-7-3-1-4-8-12)17-11-15-13-9-5-2-6-10-14(13)18-19-15/h1,3,12H,2,4-11H2,(H,17,20)(H,18,19)
• InChIKey: DBWXQBWDDQELIC-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}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}cyclohex-3-ene-1-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.330987
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7159007
• LogD (pH = 7.4): 2.7160125
• Log P: 2.716014
• 摩尔折射率: 81.5739 cm^3
• 极化性: 30.42403 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.78
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3