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

• ChemBase编号: 710282
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1[nH]c2c(c1CNC(=O)C1CCN(C(=O)C3CCCC3)CC1)CCCCC2
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H32N4O2/c26-20(22-14-19-17-8-2-1-3-9-18(17)23-24-19)15-10-12-25(13-11-15)21(27)16-6-4-5-7-16/h15-16H,1-14H2,(H,22,26)(H,23,24)
• InChIKey: JCDVSZPQDZKGQZ-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}-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.30699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3467731
• LogD (pH = 7.4): 2.3468854
• Log P: 2.3468869
• 摩尔折射率: 105.8538 cm^3
• 极化性: 40.365513 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4