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

• ChemBase编号: 857929
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(c2c(c3c(C)cccc3)cn[nH]2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C20H22N4OS/c1-13-5-3-4-6-16(13)17-11-21-23-19(17)15-7-9-24(10-8-15)20(25)18-12-26-14(2)22-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,21,23)
• InChIKey: LIDKITBXKJEJGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0169442
• LogD (pH = 7.4): 3.0170126
• Log P: 3.0170133
• 摩尔折射率: 104.8118 cm^3
• 极化性: 40.29771 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3