6-ethyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 420000
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)CC)Cc1n2c(nn1)CCC2
• Canonical SMILES: CCc1ccc2c(c1)c(=O)n(cn2)Cc1nnc2n1CCC2
• InChI: InChI=1S/C16H17N5O/c1-2-11-5-6-13-12(8-11)16(22)20(10-17-13)9-15-19-18-14-4-3-7-21(14)15/h5-6,8,10H,2-4,7,9H2,1H3
• InChIKey: COQPZTZRKRXCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-ethyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}quinazolin-4-one
• 别名: 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-ethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1963301
• LogD (pH = 7.4): 1.1988375
• Log P: 1.1988696
• 摩尔折射率: 86.7816 cm^3
• 极化性: 30.609755 Å^3
• 极化表面积: 63.38 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: 0
• Log P: 0.23
• LOG S: -2.86
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3