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

• ChemBase编号: 450609
• 分子式: C25H26N8O2
• 平均质量: 470.52634
• 单一同位素质量: 470.21787211
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2CCN(Cc3n(ccn3)C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C25H26N8O2/c1-30-10-9-27-23(30)18-31-11-13-32(14-12-31)25(35)19-4-6-22(7-5-19)33-17-21(16-28-33)29-24(34)20-3-2-8-26-15-20/h2-10,15-17H,11-14,18H2,1H3,(H,29,34)
• InChIKey: KGARZOHGHWAHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}phenyl)pyrazol-4-yl]pyridine-3-carboxamide
• 别名: N-{1-[4-({4-[(1-methyl-1H-imidazol-2-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): 0.3787314
• LogD (pH = 7.4): 0.9605243
• Log P: 0.9812343
• 摩尔折射率: 134.5093 cm^3
• 极化性: 50.129032 Å^3
• 极化表面积: 101.18 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: 8
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.42
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 6