2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 567805
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(scc1C(=O)N)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H21N5OS/c1-12-3-2-4-14(9-12)15-10-21-23-17(15)13-5-7-24(8-6-13)19-22-16(11-26-19)18(20)25/h2-4,9-11,13H,5-8H2,1H3,(H2,20,25)(H,21,23)
• InChIKey: WLBMIBVVLJOYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.020109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2387164
• LogD (pH = 7.4): 3.2388883
• Log P: 3.2388904
• 摩尔折射率: 104.4796 cm^3
• 极化性: 39.59251 Å^3
• 极化表面积: 87.9 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4