methyl 5-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 379554
• 分子式: C13H16N6O3S
• 平均质量: 336.36954
• 单一同位素质量: 336.1004594
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1sc(nn1)N)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C13H16N6O3S/c1-22-12(21)9-5-8-7-18(3-2-4-19(8)17-9)11(20)6-10-15-16-13(14)23-10/h5H,2-4,6-7H2,1H3,(H2,14,16)
• InChIKey: BWWQFIBXRQFOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.154538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5905882
• LogD (pH = 7.4): -0.5905851
• Log P: -0.590585
• 摩尔折射率: 95.9065 cm^3
• 极化性: 30.95186 Å^3
• 极化表面积: 116.23 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.98
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 4