1-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 469341
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n12c(nnc1CCN(C(=O)Cc1nc(sc1)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C19H21N5OS/c1-14-20-16(13-26-14)12-19(25)23-8-7-17-21-22-18(24(17)10-9-23)11-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3
• InChIKey: NPWQCXOWIZWUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-benzyl-7-[(2-methyl-1,3-thiazol-4-yl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3827245
• LogD (pH = 7.4): 1.3843766
• Log P: 1.3843977
• 摩尔折射率: 102.1586 cm^3
• 极化性: 38.29053 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4