2-[({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 667923
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-14-7-8-19(27-14)17-11-18(23-22-17)20(25)24-10-4-6-16(12-24)26-13-15-5-2-3-9-21-15/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,23)
• InChIKey: YYPSXPZSGBJRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-{[(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 8.66461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7867379
• LogD (pH = 7.4): 1.7726471
• Log P: 1.7951686
• 摩尔折射率: 100.9877 cm^3
• 极化性: 39.275414 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.15
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5