N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide

• ChemBase编号: 661566
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CC(N3CCOCC3)C2)cccc1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-11-15(2)24(21-14)18-6-4-3-5-17(18)20-19(25)23-12-16(13-23)22-7-9-26-10-8-22/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: KGSYGZHWCZYMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-morpholin-4-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.471046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1130663
• LogD (pH = 7.4): 1.4240763
• Log P: 1.429899
• 摩尔折射率: 102.2888 cm^3
• 极化性: 38.75875 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3