4-oxo-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butanamide

• ChemBase编号: 493530
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)CCC(=O)N)CC2
• Canonical SMILES: NC(=O)CCC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c19-15(24)7-9-18(25)22-11-10-17-21-20-16(23(17)13-12-22)8-6-14-4-2-1-3-5-14/h1-5H,6-13H2,(H2,19,24)
• InChIKey: PSANOKDSWHTYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butanamide
• IUPAC传统名: 4-oxo-4-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butanamide
• 别名: 4-oxo-4-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.735971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15569255
• LogD (pH = 7.4): -0.1551678
• Log P: -0.1551611
• 摩尔折射率: 95.4761 cm^3
• 极化性: 35.8253 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.99
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6