3-methyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 740237
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CC(C)C)ccn3)CC2)c(nns1)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1snnc1C)C
• InChI: InChI=1S/C17H24N6O2S/c1-11(2)10-15(24)19-14-4-7-18-23(14)13-5-8-22(9-6-13)17(25)16-12(3)20-21-26-16/h4,7,11,13H,5-6,8-10H2,1-3H3,(H,19,24)
• InChIKey: KDWICXSLRDJSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-(1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.120578
• LogD (pH = 7.4): 1.1206517
• Log P: 1.1206529
• 摩尔折射率: 111.9206 cm^3
• 极化性: 37.2574 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -5.3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4