2-(3,5-dimethyl-4-{[(pyridin-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetic acid

• ChemBase编号: 595160
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: n1(nc(c(c1C)NC(=O)Nc1cnccc1)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)Nc1cccnc1
• InChI: InChI=1S/C13H15N5O3/c1-8-12(9(2)18(17-8)7-11(19)20)16-13(21)15-10-4-3-5-14-6-10/h3-6H,7H2,1-2H3,(H,19,20)(H2,15,16,21)
• InChIKey: AMIXUICHILAOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{[(pyridin-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetic acid
• IUPAC传统名: (3,5-dimethyl-4-{[(pyridin-3-yl)carbamoyl]amino}pyrazol-1-yl)acetic acid
• 别名: (3,5-dimethyl-4-{[(pyridin-3-ylamino)carbonyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3322966
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8816359
• LogD (pH = 7.4): -3.2392244
• Log P: -0.9026066
• 摩尔折射率: 88.6251 cm^3
• 极化性: 27.8195 Å^3
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.44
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 4