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

• ChemBase编号: 660739
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(C2CN(C(=O)Nc3ccc(OCc4occc4)cc3)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C20H22N4O3/c1-14-10-15(2)24(22-14)17-11-23(12-17)20(25)21-16-5-7-18(8-6-16)27-13-19-4-3-9-26-19/h3-10,17H,11-13H2,1-2H3,(H,21,25)
• InChIKey: BFIKDMLHEHLIMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3978708
• LogD (pH = 7.4): 2.4005318
• Log P: 2.4005659
• 摩尔折射率: 113.2926 cm^3
• 极化性: 38.21518 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5