N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}cyclopropanamine

• ChemBase编号: 350791
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n1c(occ1CN(C1CC1)Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H22N4O/c1-11(2)15-17-13(10-20-15)9-19(14-4-5-14)8-12-6-16-18(3)7-12/h6-7,10-11,14H,4-5,8-9H2,1-3H3
• InChIKey: VLQUOPJPVJHFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2075427
• LogD (pH = 7.4): 1.9001514
• Log P: 1.9224905
• 摩尔折射率: 89.1572 cm^3
• 极化性: 29.917807 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 0.99
• LOG S: -1.04
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6