3-(2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 718024
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2Cc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H20N6O3/c25-16-11-19-18(27)24(16)12-17(26)22-7-6-14-20-21-15(23(14)9-8-22)10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,19,27)
• InChIKey: AQWQFLGHJQDTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.673407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1431814
• LogD (pH = 7.4): -1.1428921
• Log P: -1.1428653
• 摩尔折射率: 97.5433 cm^3
• 极化性: 36.44509 Å^3
• 极化表面积: 100.43 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: 1
• Log P: -0.65
• LOG S: -2.64
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 4