2-[(7-chloro-1-methyl-1H-indol-2-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 339274
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: n1(c(C(=O)NC(c2c([nH]nc2C)C)C(=O)O)cc2c1c(Cl)ccc2)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C17H17ClN4O3/c1-8-13(9(2)21-20-8)14(17(24)25)19-16(23)12-7-10-5-4-6-11(18)15(10)22(12)3/h4-7,14H,1-3H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: AITLLACKSUKRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-chloro-1-methyl-1H-indol-2-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [(7-chloro-1-methylindol-2-yl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: {[(7-chloro-1-methyl-1H-indol-2-yl)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7940788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.069639765
• LogD (pH = 7.4): -1.3905967
• Log P: 1.4063635
• 摩尔折射率: 94.5697 cm^3
• 极化性: 36.174686 Å^3
• 极化表面积: 100.01 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: 4
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.08
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4