4-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine

• ChemBase编号: 661270
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)Cc1n[nH]c(c1)C1CC1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccncc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H19N5/c1-2-4-16(5-3-1)20-21(17-8-10-22-11-9-17)26(14-23-20)13-18-12-19(25-24-18)15-6-7-15/h1-5,8-12,14-15H,6-7,13H2,(H,24,25)
• InChIKey: RBBSPRJYTXGMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 4-{3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 4-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• Acid pKa: 14.923454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9241
• LogD (pH = 7.4): 3.190028
• Log P: 3.1945412
• 摩尔折射率: 101.6514 cm^3
• 极化性: 41.105434 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5