ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 681052
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCc1nc2c([nH]1)ccc(c2)F)CC)C
• InChI: InChI=1S/C19H24FN5/c1-4-9-25-13-15(14(3)23-25)12-24(5-2)10-8-19-21-17-7-6-16(20)11-18(17)22-19/h4,6-7,11,13H,1,5,8-10,12H2,2-3H3,(H,21,22)
• InChIKey: HSUCACXHGUJKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-ethyl-2-(5-fluoro-1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.510672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.101513036
• LogD (pH = 7.4): 1.9011682
• Log P: 3.025543
• 摩尔折射率: 109.7728 cm^3
• 极化性: 38.392284 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.35
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8