N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 618188
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)c1ncc[nH]1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]ccn1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H19N5O/c1-9-11(10(2)17-16-9)5-4-8-18(3)13(19)12-14-6-7-15-12/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: QGVJXOBMOJZUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-imidazole-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.831385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61736304
• LogD (pH = 7.4): 0.6215133
• Log P: 0.6231316
• 摩尔折射率: 74.759 cm^3
• 极化性: 27.299221 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.94
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5