N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 713716
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C14H20N6OS/c1-10-13(22-17-15-10)9-19(3)14(21)12-7-11-8-18(2)5-4-6-20(11)16-12/h7H,4-6,8-9H2,1-3H3
• InChIKey: SXBFGIKQQDNGDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1171331
• LogD (pH = 7.4): 0.260369
• Log P: 0.41180164
• 摩尔折射率: 98.064 cm^3
• 极化性: 31.936062 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3