3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methylquinolin-8-yl)azetidine-1-carboxamide

• ChemBase编号: 545759
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(C2CN(C(=O)Nc3c4nc(ccc4ccc3)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1ccc2c(n1)c(ccc2)NC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5O/c1-12-7-8-15-5-4-6-17(18(15)20-12)21-19(25)23-10-16(11-23)24-14(3)9-13(2)22-24/h4-9,16H,10-11H2,1-3H3,(H,21,25)
• InChIKey: XRIMKUPFKPWTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methylquinolin-8-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(2-methylquinolin-8-yl)azetidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methylquinolin-8-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.754512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0460994
• LogD (pH = 7.4): 2.0623138
• Log P: 2.0625422
• 摩尔折射率: 108.3387 cm^3
• 极化性: 37.605114 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2