2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase编号: 420730
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1([nH]nc(c1)CN(C(C(=O)O)c1ccc(c2[nH]ncc2)cc1)C)C1CC1
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccn[nH]1)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H21N5O2/c1-24(11-15-10-17(23-21-15)13-2-3-13)18(19(25)26)14-6-4-12(5-7-14)16-8-9-20-22-16/h4-10,13,18H,2-3,11H2,1H3,(H,20,22)(H,21,23)(H,25,26)
• InChIKey: UGRVIBCRRPSYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
• IUPAC传统名: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}[4-(2H-pyrazol-3-yl)phenyl]acetic acid
• 别名: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino][4-(1H-pyrazol-5-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9653761
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.12543228
• LogD (pH = 7.4): -0.98833126
• Log P: 0.22604682
• 摩尔折射率: 99.2526 cm^3
• 极化性: 38.58658 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.11
• LOG S: -6.49
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 7