3-acetyl-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 683419
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H24N4O2/c1-13(26)19-11-20(25-24-19)21(27)22-12-14-8-9-18-16(10-14)15-6-4-2-3-5-7-17(15)23-18/h8-11,23H,2-7,12H2,1H3,(H,22,27)(H,24,25)
• InChIKey: DTKZVSWOBITFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.862299
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1421297
• LogD (pH = 7.4): 3.01892
• Log P: 3.1439655
• 摩尔折射率: 106.0436 cm^3
• 极化性: 40.516865 Å^3
• 极化表面积: 90.64 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: 3
• Log P: 2.78
• LOG S: -4.23
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4