N-[1-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide

• ChemBase编号: 500448
• 分子式: C28H25N7O2
• 平均质量: 491.5438
• 单一同位素质量: 491.20697308
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)NC(CCn2cncc2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C28H25N7O2/c36-27(33-26(21-5-2-1-3-6-21)12-15-34-16-14-30-20-34)22-8-10-25(11-9-22)35-19-24(18-31-35)32-28(37)23-7-4-13-29-17-23/h1-11,13-14,16-20,26H,12,15H2,(H,32,37)(H,33,36)
• InChIKey: BEIQOIUKPMDIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-{[3-(imidazol-1-yl)-1-phenylpropyl]carbamoyl}phenyl)pyrazol-4-yl]pyridine-3-carboxamide
• 别名: N-{1-[4-({[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.258558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2219596
• LogD (pH = 7.4): 2.690026
• Log P: 2.75872
• 摩尔折射率: 142.8601 cm^3
• 极化性: 53.474 Å^3
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.01
• LOG S: -7.2
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 9