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

• ChemBase编号: 339291
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n12c(nnc1CCN(C(=O)Cc1nc(sc1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)Cc1csc(n1)C
• InChI: InChI=1S/C18H20N6OS/c1-13-20-15(12-26-13)10-18(25)23-6-4-16-21-22-17(24(16)8-7-23)9-14-3-2-5-19-11-14/h2-3,5,11-12H,4,6-10H2,1H3
• InChIKey: QPZJLOHJCSYOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-3-ylmethyl)-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-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
• 别名: 7-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(3-pyridinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.008215832
• LogD (pH = 7.4): 0.16420883
• Log P: 0.16672532
• 摩尔折射率: 100.0017 cm^3
• 极化性: 37.41738 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.18
• LOG S: -1.74
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4