4-[2-(2-cyclopropyl-1H-imidazol-1-yl)ethyl]-1-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 483691
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: n1n(c(c(c1C)CCn1c(ncc1)C1CC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCn1ccnc1C1CC1)C
• InChI: InChI=1S/C15H22N4/c1-4-19-12(3)14(11(2)17-19)7-9-18-10-8-16-15(18)13-5-6-13/h8,10,13H,4-7,9H2,1-3H3
• InChIKey: XBJYFOVYFUMYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-cyclopropyl-1H-imidazol-1-yl)ethyl]-1-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-[2-(2-cyclopropylimidazol-1-yl)ethyl]-1-ethyl-3,5-dimethylpyrazole
• 别名: 4-[2-(2-cyclopropyl-1H-imidazol-1-yl)ethyl]-1-ethyl-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1482451
• LogD (pH = 7.4): 1.9677372
• Log P: 2.1100466
• 摩尔折射率: 88.5102 cm^3
• 极化性: 28.910263 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.65
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5