N-[1-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide

• ChemBase编号: 396162
• 分子式: C25H25N7O2S
• 平均质量: 487.5767
• 单一同位素质量: 487.17904408
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2CCN(Cc3nc(sc3)C)CC2)cc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C25H25N7O2S/c1-18-28-22(17-35-18)15-30-9-11-31(12-10-30)25(34)19-4-6-23(7-5-19)32-16-21(14-27-32)29-24(33)20-3-2-8-26-13-20/h2-8,13-14,16-17H,9-12,15H2,1H3,(H,29,33)
• InChIKey: QGRMZNNXWKQQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)pyrazol-4-yl]pyridine-3-carboxamide
• 别名: N-{1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4556555
• LogD (pH = 7.4): 1.6628222
• Log P: 1.6661912
• 摩尔折射率: 136.4577 cm^3
• 极化性: 51.095802 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.86
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6