4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-[4-(propan-2-yl)phenyl]pyridine

• ChemBase编号: 850092
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: N1(CC(c2cc(ncc2)c2ccc(cc2)C(C)C)CC1)Cc1ncc[nH]1
• Canonical SMILES: CC(c1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C22H26N4/c1-16(2)17-3-5-18(6-4-17)21-13-19(7-9-23-21)20-8-12-26(14-20)15-22-24-10-11-25-22/h3-7,9-11,13,16,20H,8,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: PUQAPAPDTOLPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-[4-(propan-2-yl)phenyl]pyridine
• IUPAC传统名: 4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(4-isopropylphenyl)pyridine
• 别名: 4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(4-isopropylphenyl)pyridine

理论计算性质

JChem

• Acid pKa: 12.618487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6728603
• LogD (pH = 7.4): 3.2986333
• Log P: 3.8343258
• 摩尔折射率: 105.7882 cm^3
• 极化性: 42.241734 Å^3
• 极化表面积: 44.81 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: 4.03
• LOG S: -4.16
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5