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

• ChemBase编号: 322230
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCn1cnnc1)CCCCCC2
• Canonical SMILES: O=C(CCn1cnnc1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C20H25N5O/c26-20(9-10-25-13-22-23-14-25)21-12-15-7-8-19-17(11-15)16-5-3-1-2-4-6-18(16)24-19/h7-8,11,13-14,24H,1-6,9-10,12H2,(H,21,26)
• InChIKey: XXTJLDHCDFHIBQ-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-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.591109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1781745
• LogD (pH = 7.4): 2.1784465
• Log P: 2.17845
• 摩尔折射率: 104.0434 cm^3
• 极化性: 39.794212 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: 2.71
• LOG S: -4.08
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5