2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase编号: 393233
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(C(NC(=O)c2cc(n[nH]2)C(C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C14H19N5O3/c1-6(2)9-5-10(19-18-9)13(20)15-12(14(21)22)11-7(3)16-17-8(11)4/h5-6,12H,1-4H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)
• InChIKey: LBSAAWXCVITAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6287172
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4641492
• LogD (pH = 7.4): -2.7260573
• Log P: 0.040600434
• 摩尔折射率: 81.262 cm^3
• 极化性: 29.650051 Å^3
• 极化表面积: 123.76 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: 4
• Log P: 1.3
• LOG S: -2.54
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 5