N-[(7-{2-[4-(methylsulfanyl)phenyl]acetyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide

• ChemBase编号: 455581
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: n12c(nnc1CCN(C(=O)Cc1ccc(SC)cc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C21H27N5O3S/c1-30-17-4-2-15(3-5-17)12-20(27)25-8-6-18-23-24-19(26(18)10-9-25)13-22-21(28)16-7-11-29-14-16/h2-5,16H,6-14H2,1H3,(H,22,28)
• InChIKey: PFVUIYITZNJVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{2-[4-(methylsulfanyl)phenyl]acetyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-[(7-{2-[4-(methylsulfanyl)phenyl]acetyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• 别名: N-[(7-{2-[4-(methylthio)phenyl]acetyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.003433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03757262
• LogD (pH = 7.4): 0.037626922
• Log P: 0.037628587
• 摩尔折射率: 117.7177 cm^3
• 极化性: 44.522022 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.73
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5