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

• ChemBase编号: 649706
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-24-10-5-8-19(24)17-12-18(23-22-17)20(26)25-11-4-7-16(13-25)27-14-15-6-2-3-9-21-15/h2-3,5-6,8-10,12,16H,4,7,11,13-14H2,1H3,(H,22,23)
• InChIKey: CBCYHGHTUZXZRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.05
• LOG S: -1.92
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.7507114
• LogD (pH = 7.4): 1.7540467
• Log P: 1.758922
• 摩尔折射率: 102.9801 cm^3
• 极化性: 40.09101 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.345862
• 质子受体: 4
• 质子供体: 1