2-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-cyclopentyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 540514
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(nn(c1C)CCc1nc(nn1CC(=O)O)C1CCCC1)C)C(=O)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1nc(c(c1C)C(=O)C)C)C1CCCC1
• InChI: InChI=1S/C18H25N5O3/c1-11-17(13(3)24)12(2)22(20-11)9-8-15-19-18(14-6-4-5-7-14)21-23(15)10-16(25)26/h14H,4-10H2,1-3H3,(H,25,26)
• InChIKey: SRAQUHISCTYAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-cyclopentyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclopentyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-cyclopentyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6149035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48891643
• LogD (pH = 7.4): -1.9010729
• Log P: 1.1227926
• 摩尔折射率: 119.1321 cm^3
• 极化性: 36.119995 Å^3
• 极化表面积: 102.9 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.98
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7