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

• ChemBase编号: 825595
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c2c(n(nc2)CCC)C)n(nc(n1)CC1CCN(CC1)C)CC(=O)O
• Canonical SMILES: CCCn1ncc(c1C)c1nc(nn1CC(=O)O)CC1CCN(CC1)C
• InChI: InChI=1S/C18H28N6O2/c1-4-7-23-13(2)15(11-19-23)18-20-16(21-24(18)12-17(25)26)10-14-5-8-22(3)9-6-14/h11,14H,4-10,12H2,1-3H3,(H,25,26)
• InChIKey: DZBRWDDKXJSUHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5918057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2140176
• LogD (pH = 7.4): -1.2197297
• Log P: -1.2113553
• 摩尔折射率: 133.5732 cm^3
• 极化性: 38.365753 Å^3
• 极化表面积: 89.07 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: 2.23
• LOG S: -5.8
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7