2-[4-(1H-pyrazol-5-yl)phenyl]-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 351304
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(C(=O)N2CCCC2)c(nccc1)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(c1cccnc1c1ccc(cc1)c1ccn[nH]1)N1CCCC1
• InChI: InChI=1S/C19H18N4O/c24-19(23-12-1-2-13-23)16-4-3-10-20-18(16)15-7-5-14(6-8-15)17-9-11-21-22-17/h3-11H,1-2,12-13H2,(H,21,22)
• InChIKey: JFOBRTHNOZEAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-pyrazol-5-yl)phenyl]-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[4-(2H-pyrazol-3-yl)phenyl]-3-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[4-(1H-pyrazol-5-yl)phenyl]-3-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• Acid pKa: 11.906557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3609552
• LogD (pH = 7.4): 2.3637998
• Log P: 2.3638494
• 摩尔折射率: 93.7792 cm^3
• 极化性: 37.656487 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3