N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 590630
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1n(cnc1)CC(C)C)C)C
• Canonical SMILES: O=C(NCc1cncn1CC(C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H27N5O/c1-12(2)10-22-11-18-8-15(22)9-19-17(23)7-6-16-13(3)20-21(5)14(16)4/h8,11-12H,6-7,9-10H2,1-5H3,(H,19,23)
• InChIKey: YLVSTFJADOFAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.45807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74726576
• LogD (pH = 7.4): 1.1925085
• Log P: 1.2250712
• 摩尔折射率: 103.4159 cm^3
• 极化性: 34.68885 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.13
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7