2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methyl-1H-1,3-benzodiazol-5-yl)formamido]acetic acid

• ChemBase编号: 764863
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(C(NC(=O)c2cc3nc([nH]c3cc2)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H17N5O3/c1-7-13(8(2)21-20-7)14(16(23)24)19-15(22)10-4-5-11-12(6-10)18-9(3)17-11/h4-6,14H,1-3H3,(H,17,18)(H,19,22)(H,20,21)(H,23,24)
• InChIKey: FKNBHZIBLKQYJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9271889
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.3422612
• LogD (pH = 7.4): -2.6845586
• Log P: -1.1691942
• 摩尔折射率: 87.2554 cm^3
• 极化性: 33.387066 Å^3
• 极化表面积: 123.76 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: 4
• Log P: 1.06
• LOG S: -2.49
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 4