4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 590510
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-14-11-20-25(12-14)13-15-7-9-24(10-8-15)19(26)21-18-17(22-23-27-18)16-5-3-2-4-6-16/h2-6,11-12,15H,7-10,13H2,1H3,(H,21,26)
• InChIKey: LVBAVYNKDILGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.454047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.324167
• LogD (pH = 7.4): 3.3207083
• Log P: 3.3243368
• 摩尔折射率: 117.8968 cm^3
• 极化性: 40.801304 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.05
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4