{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 715438
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)C
• Canonical SMILES: CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C19H21FN6/c1-13-6-16(14(2)26(13)25-11-21-22-12-25)9-24(3)10-18-8-15-7-17(20)4-5-19(15)23-18/h4-8,11-12,23H,9-10H2,1-3H3
• InChIKey: XIJLEMVVILDSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.733441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.499453
• LogD (pH = 7.4): 0.2674099
• Log P: 1.2765039
• 摩尔折射率: 105.9023 cm^3
• 极化性: 38.561874 Å^3
• 极化表面积: 54.67 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.73
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 5