3-cyclopropyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 558819
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C17H19N3O2/c1-11-4-2-3-5-16(11)22-13-9-20(10-13)17(21)15-8-14(18-19-15)12-6-7-12/h2-5,8,12-13H,6-7,9-10H2,1H3,(H,18,19)
• InChIKey: NGNKTURTYJRVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-cyclopropyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-pyrazole
• 别名: 3-cyclopropyl-5-{[3-(2-methylphenoxy)azetidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.88
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.452186
• LogD (pH = 7.4): 2.4500978
• Log P: 2.452303
• 摩尔折射率: 83.78 cm^3
• 极化性: 31.532274 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.682667
• 质子受体: 3