2-(3-methyl-5-{2-[4-(3-methylphenyl)piperazin-1-yl]ethyl}-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 454942
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(nc(n1)C)CCN1CCN(c2cc(ccc2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCN1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-14-4-3-5-16(12-14)22-10-8-21(9-11-22)7-6-17-19-15(2)20-23(17)13-18(24)25/h3-5,12H,6-11,13H2,1-2H3,(H,24,25)
• InChIKey: CRDWDRVYGRDXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-{2-[4-(3-methylphenyl)piperazin-1-yl]ethyl}-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (3-methyl-5-{2-[4-(3-methylphenyl)piperazin-1-yl]ethyl}-1,2,4-triazol-1-yl)acetic acid
• 别名: (3-methyl-5-{2-[4-(3-methylphenyl)piperazin-1-yl]ethyl}-1H-1,2,4-triazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.544222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58605075
• LogD (pH = 7.4): -0.73031634
• Log P: -0.588754
• 摩尔折射率: 109.0034 cm^3
• 极化性: 36.49043 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 1.63
• LOG S: -5.17
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6