2-[5-(4-chloro-1-methyl-1H-pyrazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 510297
• 分子式: C15H21ClN6O2
• 平均质量: 352.81924
• 单一同位素质量: 352.14145162
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)c1n(ncc1Cl)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1c(Cl)cnn1C)CC(=O)O
• InChI: InChI=1S/C15H21ClN6O2/c1-20-5-3-10(4-6-20)7-12-18-15(22(19-12)9-13(23)24)14-11(16)8-17-21(14)2/h8,10H,3-7,9H2,1-2H3,(H,23,24)
• InChIKey: RBHPUMSIAWCFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chloro-1-methyl-1H-pyrazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(4-chloro-2-methylpyrazol-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(4-chloro-1-methyl-1H-pyrazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4235806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7728497
• LogD (pH = 7.4): -1.7800025
• Log P: -1.7711375
• 摩尔折射率: 123.8332 cm^3
• 极化性: 34.891224 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -4.36
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5