N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 429145
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12n(nc(c1)CNC(=O)c1c(nns1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1snnc1C)C1CCC1
• InChI: InChI=1S/C17H22N6O2S/c1-11-15(26-21-19-11)16(24)18-9-13-8-14-10-22(6-3-7-23(14)20-13)17(25)12-4-2-5-12/h8,12H,2-7,9-10H2,1H3,(H,18,24)
• InChIKey: NZBYDQDBLZUUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.346844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33497205
• LogD (pH = 7.4): 0.33457142
• Log P: 0.33500636
• 摩尔折射率: 109.2885 cm^3
• 极化性: 36.54971 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.53
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4