2-[1-(2-hydroxyethyl)-5-(1-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}ethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 463648
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(c1nc(nn1CCO)CC(=O)N)C
• Canonical SMILES: OCCn1nc(nc1C(n1c(=O)c2c3c1cccc3ccc2)C)CC(=O)N
• InChI: InChI=1S/C19H19N5O3/c1-11(18-21-16(10-15(20)26)22-23(18)8-9-25)24-14-7-3-5-12-4-2-6-13(17(12)14)19(24)27/h2-7,11,25H,8-10H2,1H3,(H2,20,26)
• InChIKey: XIGRYWRJVREVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-5-(1-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}ethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-5-(1-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}ethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-hydroxyethyl)-5-[1-(2-oxobenzo[cd]indol-1(2H)-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.115754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8835087
• LogD (pH = 7.4): 0.88351834
• Log P: 0.88351846
• 摩尔折射率: 110.6936 cm^3
• 极化性: 38.440376 Å^3
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -4.0
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 6