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

• ChemBase编号: 794136
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• InChI: InChI=1S/C18H21FN4/c1-4-7-23-11-15(13(2)21-23)10-22(3)12-17-9-14-8-16(19)5-6-18(14)20-17/h4-6,8-9,11,20H,1,7,10,12H2,2-3H3
• InChIKey: IKLYIRAQZWQRKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.73344
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.92520624
• LogD (pH = 7.4): 2.6259167
• Log P: 3.0910609
• 摩尔折射率: 103.0513 cm^3
• 极化性: 35.681545 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.16
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 6