10-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 611860
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C21H23N5O3/c1-2-26-19(22-23-21(26)29)14-7-9-24(10-8-14)20(28)16-12-25-11-6-13-4-3-5-15(17(13)25)18(16)27/h3-5,12,14H,2,6-11H2,1H3,(H,23,29)
• InChIKey: SCFNNKCONQWJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3704813
• LogD (pH = 7.4): 1.3701736
• Log P: 1.3704854
• 摩尔折射率: 108.8021 cm^3
• 极化性: 40.229004 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.06
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 3