methyl 3-(4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 339585
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-14-4-3-5-16(8-14)24-17-12-20(13-17)10-15-9-19-21(11-15)7-6-18(22)23-2/h3-5,8-9,11,17H,6-7,10,12-13H2,1-2H3
• InChIKey: PBARLEOWAKOQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[3-(3-methylphenoxy)-1-azetidinyl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5355291
• LogD (pH = 7.4): 2.2268522
• Log P: 2.249106
• 摩尔折射率: 102.3518 cm^3
• 极化性: 35.467552 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8