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

• ChemBase编号: 737616
• 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)CCc1n(cnn1)C)CCCCCC2
• Canonical SMILES: O=C(CCc1nncn1C)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H27N5O/c1-26-14-23-25-20(26)10-11-21(27)22-13-15-8-9-19-17(12-15)16-6-4-2-3-5-7-18(16)24-19/h8-9,12,14,24H,2-7,10-11,13H2,1H3,(H,22,27)
• InChIKey: FCNLIQHFCMSJAC-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-(4-methyl-4H-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-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.640297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4112074
• LogD (pH = 7.4): 2.4113793
• Log P: 2.4113815
• 摩尔折射率: 108.5934 cm^3
• 极化性: 41.555996 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5