[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](1H-indol-2-ylmethyl)methylamine

• ChemBase编号: 559975
• 分子式: C23H24FN5S
• 平均质量: 421.5335632
• 单一同位素质量: 421.17364501
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1[nH]c2c(c1)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H24FN5S/c1-3-11-29-22(26-27-23(29)30-16-17-7-6-9-19(24)12-17)15-28(2)14-20-13-18-8-4-5-10-21(18)25-20/h3-10,12-13,25H,1,11,14-16H2,2H3
• InChIKey: VDDDLADWQJNOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](1H-indol-2-ylmethyl)methylamine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](1H-indol-2-ylmethyl)methylamine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(1H-indol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 15.660671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0188026
• LogD (pH = 7.4): 4.6635675
• Log P: 4.682914
• 摩尔折射率: 123.8451 cm^3
• 极化性: 47.55648 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.07
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 9