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

• ChemBase编号: 696497
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N)C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)10-15-11-16(23(3)22-15)19(27)24-7-4-14(5-8-24)18-21-6-9-25(18)12-17(20)26/h6,9,11,13-14H,4-5,7-8,10,12H2,1-3H3,(H2,20,26)
• InChIKey: GZJCZBHNNMVHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.595958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29207212
• LogD (pH = 7.4): 0.32548606
• Log P: 0.35160685
• 摩尔折射率: 114.0739 cm^3
• 极化性: 38.837677 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: -1.11
• LOG S: -2.28
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 6