2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 432412
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1n(c(cc1C)C)CCCN(C(C(=O)O)c1ccc(OC(C)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(N(CCCn1nc(cc1C)C)C)C(=O)O)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)26-18-9-7-17(8-10-18)19(20(24)25)22(5)11-6-12-23-16(4)13-15(3)21-23/h7-10,13-14,19H,6,11-12H2,1-5H3,(H,24,25)
• InChIKey: LPJFIXHUSWSHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}(4-isopropoxyphenyl)acetic acid
• 别名: [[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino](4-isopropoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2667527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.107270084
• LogD (pH = 7.4): 0.10844537
• Log P: 0.10949946
• 摩尔折射率: 113.6602 cm^3
• 极化性: 39.45711 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.32
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 9