2-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 362497
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C20H20N4O2/c1-26-15-7-4-6-14(12-15)19-16(13-22-23-19)20(25)24-11-5-9-18(24)17-8-2-3-10-21-17/h2-4,6-8,10,12-13,18H,5,9,11H2,1H3,(H,22,23)
• InChIKey: VHONSQGPIVRIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• 别名: 2-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-2-yl)pyridine

理论计算性质

JChem

• Acid pKa: 10.565289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6425633
• LogD (pH = 7.4): 2.6563754
• Log P: 2.656853
• 摩尔折射率: 99.0644 cm^3
• 极化性: 38.774124 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4