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

• ChemBase编号: 616445
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nc(cs1)c1ccccc1)C
• Canonical SMILES: O=C(c1scc(n1)c1ccccc1)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C18H20N6OS/c1-12(16-23-22-15-7-8-19-9-10-24(15)16)20-17(25)18-21-14(11-26-18)13-5-3-2-4-6-13/h2-6,11-12,19H,7-10H2,1H3,(H,20,25)
• InChIKey: GLKMFMRBTGLNTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.546595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7040457
• LogD (pH = 7.4): -0.21901193
• Log P: 1.3251368
• 摩尔折射率: 101.2895 cm^3
• 极化性: 39.123707 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4