1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 686488
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)c(nns1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H21N5OS/c1-12-5-7-14(8-6-12)16-10-20-22-17(16)15-4-3-9-24(11-15)19(25)18-13(2)21-23-26-18/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,20,22)
• InChIKey: ALMDZYXLLWVEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.743343
• LogD (pH = 7.4): 2.7434087
• Log P: 2.7434096
• 摩尔折射率: 104.1095 cm^3
• 极化性: 39.456165 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.04
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3