N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(pyridin-3-yl)azetidine-1-carboxamide

• ChemBase编号: 622141
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H21N5O/c1-11(2)14-7-15(20(3)19-14)18-16(22)21-9-13(10-21)12-5-4-6-17-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,18,22)
• InChIKey: ZEZCHTJUNGSHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(pyridin-3-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(5-isopropyl-2-methylpyrazol-3-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• 别名: N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-3-pyridin-3-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.239804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4157194
• LogD (pH = 7.4): 1.4994869
• Log P: 1.5006961
• 摩尔折射率: 96.5916 cm^3
• 极化性: 32.01336 Å^3
• 极化表面积: 63.05 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: 0.9
• LOG S: -0.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3