2-[(furan-3-ylmethyl)(methyl)amino]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 611137
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1cocc1)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N(Cc1ccoc1)C
• InChI: InChI=1S/C14H19N3O3/c1-9-12(10(2)17(4)15-9)13(14(18)19)16(3)7-11-5-6-20-8-11/h5-6,8,13H,7H2,1-4H3,(H,18,19)
• InChIKey: DARTWUFKMVRYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-3-ylmethyl)(methyl)amino]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [(furan-3-ylmethyl)(methyl)amino](trimethylpyrazol-4-yl)acetic acid
• 别名: [(3-furylmethyl)(methyl)amino](1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3802238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0042946
• LogD (pH = 7.4): -1.7902625
• Log P: -0.983425
• 摩尔折射率: 86.2012 cm^3
• 极化性: 28.315907 Å^3
• 极化表面积: 71.5 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.98
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5