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

• ChemBase编号: 347620
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n12c(nnc1CCN(C(=O)CCc1c(ncs1)C)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-16(26-13-20-14)7-8-18(25)23-10-9-17-21-22-19(24(17)12-11-23)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3
• InChIKey: RQTKPXJLOZQNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• 别名: 7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-phenyl-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): 1.6507486
• LogD (pH = 7.4): 1.6512207
• Log P: 1.6512266
• 摩尔折射率: 113.1595 cm^3
• 极化性: 39.03114 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: 2.03
• LOG S: -3.61
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4