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

• ChemBase编号: 628682
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(cc([nH]n1)N)C(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C19H23N5O/c20-18-10-17(23-24-18)19(25)21-11-12-7-8-16-14(9-12)13-5-3-1-2-4-6-15(13)22-16/h7-10,22H,1-6,11H2,(H,21,25)(H3,20,23,24)
• InChIKey: QVQRKYQPOLICGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768009
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.926591
• LogD (pH = 7.4): 2.9248693
• Log P: 2.9266818
• 摩尔折射率: 99.717 cm^3
• 极化性: 37.909985 Å^3
• 极化表面积: 99.59 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: 4
• Log P: 2.95
• LOG S: -4.18
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 3