1-(2-{[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 615646
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12n(nc(c1)CNc1sc(nn1)c1ccccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c1-13(25)23-8-5-9-24-16(12-23)10-15(22-24)11-19-18-21-20-17(26-18)14-6-3-2-4-7-14/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,19,21)
• InChIKey: LKGMOZJJYRUUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-phenyl-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.533842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1405884
• LogD (pH = 7.4): 1.1406189
• Log P: 1.1406224
• 摩尔折射率: 124.7395 cm^3
• 极化性: 38.43015 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4