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

• ChemBase编号: 783148
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N)C
• InChI: InChI=1S/C18H26N6O2/c1-3-7-24-11-15(13(2)21-24)18(26)22-8-4-14(5-9-22)17-20-6-10-23(17)12-16(19)25/h6,10-11,14H,3-5,7-9,12H2,1-2H3,(H2,19,25)
• InChIKey: SOWUOYGWYWUCOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.513428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7649157
• LogD (pH = 7.4): -0.14730895
• Log P: -0.12118754
• 摩尔折射率: 109.6925 cm^3
• 极化性: 37.002693 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: -0.84
• LOG S: -2.41
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 6