3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 686502
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(C2CN(C2)Cc2cn(nc2)CCC(=O)O)nc(cc1C)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C15H21N5O2/c1-11-5-12(2)20(17-11)14-9-18(10-14)7-13-6-16-19(8-13)4-3-15(21)22/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: PDRSBCLZBYDJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7877746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8550042
• LogD (pH = 7.4): -2.7136958
• Log P: -1.8248814
• 摩尔折射率: 104.7229 cm^3
• 极化性: 31.215242 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -4.96
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6