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

• ChemBase编号: 366253
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c([nH]cc1C)CN(C(C(=O)O)c1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)n1cccn1)C(=O)O)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H19N5O2/c1-12-10-18-15(20-12)11-21(2)16(17(23)24)13-4-6-14(7-5-13)22-9-3-8-19-22/h3-10,16H,11H2,1-2H3,(H,18,20)(H,23,24)
• InChIKey: MYCANRRWRKSQPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8698068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38007134
• LogD (pH = 7.4): -1.3599035
• Log P: -0.40657946
• 摩尔折射率: 90.2782 cm^3
• 极化性: 34.97535 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.73
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6