[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine

• ChemBase编号: 474712
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNCc1cn(nc1)CC)F
• Canonical SMILES: CCn1ncc(c1)CNCc1cc(F)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C18H23FN4/c1-4-17-12(3)16-7-15(19)6-14(18(16)22-17)10-20-8-13-9-21-23(5-2)11-13/h6-7,9,11,20,22H,4-5,8,10H2,1-3H3
• InChIKey: SLZNNDCLTLICKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl][(1-ethylpyrazol-4-yl)methyl]amine
• 别名: 1-(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.193018
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7701123
• LogD (pH = 7.4): 2.4656942
• Log P: 3.5177047
• 摩尔折射率: 103.5884 cm^3
• 极化性: 35.759476 Å^3
• 极化表面积: 45.64 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.89
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4