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

• ChemBase编号: 863367
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H17N5O/c1-21-7-3-5-16(21)14-8-15(20-19-14)17(23)22-10-13(11-22)12-4-2-6-18-9-12/h2-9,13H,10-11H2,1H3,(H,19,20)
• InChIKey: KATUJZNLCZHQHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3470745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9512571
• LogD (pH = 7.4): 1.0299875
• Log P: 1.0359503
• 摩尔折射率: 88.0428 cm^3
• 极化性: 33.876503 Å^3
• 极化表面积: 66.81 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: -0.58
• LOG S: -0.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3