N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 593321
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCc1nc([nH]n1)C)CCCCCC2
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H27N5O/c1-14-23-20(26-25-14)10-11-21(27)22-13-15-8-9-19-17(12-15)16-6-4-2-3-5-7-18(16)24-19/h8-9,12,24H,2-7,10-11,13H2,1H3,(H,22,27)(H,23,25,26)
• InChIKey: MKSQRIPNGXMDGM-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}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131256
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3805532
• LogD (pH = 7.4): 3.373575
• Log P: 3.3813467
• 摩尔折射率: 108.0116 cm^3
• 极化性: 41.548267 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5