2-(dimethyl-1,3-thiazol-4-yl)-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase编号: 371031
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)Cc1nc(sc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CCc1ccccc1)Cc1nc(sc1C)C
• InChI: InChI=1S/C21H25N5OS/c1-15-18(22-16(2)28-15)14-21(27)25-11-10-20-24-23-19(26(20)13-12-25)9-8-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3
• InChIKey: VHUIMEDAHNVFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
• 别名: 7-[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-3-(2-phenylethyl)-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): 2.4691453
• LogD (pH = 7.4): 2.4747553
• Log P: 2.4748273
• 摩尔折射率: 111.8159 cm^3
• 极化性: 41.813324 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5