N-({5-methanesulfonyl-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: 471135
• 分子式: C13H18N6O3S2
• 平均质量: 370.45042
• 单一同位素质量: 370.08818047
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(nns2)C)CCC1)C
• Canonical SMILES: O=C(c1snnc1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H18N6O3S2/c1-9-12(23-17-15-9)13(20)14-7-10-6-11-8-18(24(2,21)22)4-3-5-19(11)16-10/h6H,3-5,7-8H2,1-2H3,(H,14,20)
• InChIKey: VEJGXUXWJHHBMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.346747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3943535
• LogD (pH = 7.4): -1.3947548
• Log P: -1.3943197
• 摩尔折射率: 100.8893 cm^3
• 极化性: 34.128864 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 3