1-(4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 661486
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: n12c(nnc1CCN(C(=O)c1cc(sc1)C(=O)C)CC2)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c1-13(24)16-11-15(12-26-16)19(25)22-8-7-17-20-21-18(23(17)10-9-22)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3
• InChIKey: MHPSLKWSGIENRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763496
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7742743
• LogD (pH = 7.4): 1.7744173
• Log P: 1.7744191
• 摩尔折射率: 112.0618 cm^3
• 极化性: 38.024467 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.23
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3