1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylazepane

• ChemBase编号: 855606
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c23-19(18-16-9-4-10-17(16)20-21-18)22-12-5-8-15(11-13-22)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,20,21)
• InChIKey: PQKGAUREBYUGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylazepane
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylazepane
• 别名: 3-[(4-phenylazepan-1-yl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.948038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4488056
• LogD (pH = 7.4): 3.4488094
• Log P: 3.4488096
• 摩尔折射率: 92.5445 cm^3
• 极化性: 34.530373 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2