N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)quinoline-3-carboxamide

• ChemBase编号: 666566
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc2c(nc1)cccc2)C
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C18H20N6O/c1-12(17-23-22-16-6-7-19-8-9-24(16)17)21-18(25)14-10-13-4-2-3-5-15(13)20-11-14/h2-5,10-12,19H,6-9H2,1H3,(H,21,25)
• InChIKey: IXLNXTQFQGAKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)quinoline-3-carboxamide
• IUPAC传统名: N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)quinoline-3-carboxamide
• 别名: N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.201769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6171823
• LogD (pH = 7.4): -1.1307949
• Log P: 0.4133781
• 摩尔折射率: 95.761 cm^3
• 极化性: 36.99053 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.13
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3