4-(2,4-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide

• ChemBase编号: 756583
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2n3c(nn2)CCCC3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H18N6O3/c24-15-10-23(17(26)19-15)12-6-4-11(5-7-12)16(25)18-9-14-21-20-13-3-1-2-8-22(13)14/h4-7H,1-3,8-10H2,(H,18,25)(H,19,24,26)
• InChIKey: LNKNXKMYYWWMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75773895
• LogD (pH = 7.4): -0.76644003
• Log P: -0.7572393
• 摩尔折射率: 93.6398 cm^3
• 极化性: 34.3209 Å^3
• 极化表面积: 109.22 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: -0.75
• LOG S: -2.45
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4