1-[(2,6-difluorophenyl)methyl]-N-(1H-indol-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 549246
• 分子式: C19H15F2N5O
• 平均质量: 367.3521064
• 单一同位素质量: 367.12446657
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H15F2N5O/c20-15-4-2-5-16(21)14(15)10-26-11-18(24-25-26)19(27)23-9-12-3-1-6-17-13(12)7-8-22-17/h1-8,11,22H,9-10H2,(H,23,27)
• InChIKey: GDMZVIQRCLVYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-(1H-indol-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-(1H-indol-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-(1H-indol-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.659271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3135085
• LogD (pH = 7.4): 3.3134875
• Log P: 3.3135087
• 摩尔折射率: 107.666 cm^3
• 极化性: 36.441357 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -5.32
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5