3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(2-methoxyacetamido)-2-methylphenyl]azetidine-1-carboxamide

• ChemBase编号: 718389
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(C2CN(C(=O)Nc3c(c(NC(=O)COC)ccc3)C)C2)nc(cc1C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O3/c1-12-8-13(2)24(22-12)15-9-23(10-15)19(26)21-17-7-5-6-16(14(17)3)20-18(25)11-27-4/h5-8,15H,9-11H2,1-4H3,(H,20,25)(H,21,26)
• InChIKey: BTPHAAUCABLZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(2-methoxyacetamido)-2-methylphenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[3-(2-methoxyacetamido)-2-methylphenyl]azetidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[(methoxyacetyl)amino]-2-methylphenyl}azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.772134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3478326
• LogD (pH = 7.4): 1.3504918
• Log P: 1.3505275
• 摩尔折射率: 116.1835 cm^3
• 极化性: 38.43901 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5