2-{2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 369631
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H26N6O2/c1-3-7-24-13(2)15(10-21-24)18(26)23-8-4-5-14(11-23)17-20-6-9-22(17)12-16(19)25/h6,9-10,14H,3-5,7-8,11-12H2,1-2H3,(H2,19,25)
• InChIKey: MXHDQTUAVLUTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.366255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5266135
• LogD (pH = 7.4): 0.0782841
• Log P: 0.10291108
• 摩尔折射率: 110.0967 cm^3
• 极化性: 37.004185 Å^3
• 极化表面积: 99.04 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.45
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 6