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

• ChemBase编号: 373496
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)c1n[nH]cc1)CCCCCC2
• Canonical SMILES: O=C(c1cc[nH]n1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C19H22N4O/c24-19(18-9-10-21-23-18)20-12-13-7-8-17-15(11-13)14-5-3-1-2-4-6-16(14)22-17/h7-11,22H,1-6,12H2,(H,20,24)(H,21,23)
• InChIKey: PPMIBZIKWXOBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.33

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.424285
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.6662636
• LogD (pH = 7.4): 3.6622598
• Log P: 3.6663167
• 摩尔折射率: 95.7633 cm^3
• 极化性: 36.78218 Å^3
• 极化表面积: 73.57 Å^2