3-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 614662
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H18N6OS/c24-16(15-9-14(21-22-15)13-5-1-2-6-18-13)19-10-12-11-25-17(20-12)23-7-3-4-8-23/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,19,24)(H,21,22)
• InChIKey: UHRJMLCJQMJSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.852423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1352446
• LogD (pH = 7.4): 2.12114
• Log P: 2.13583
• 摩尔折射率: 96.575 cm^3
• 极化性: 37.02478 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.75
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5