N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 590742
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-24(2)19(10-4-3-5-11-19)14-21-18(26)17-13-25(23-22-17)12-15-6-8-16(20)9-7-15/h6-9,13H,3-5,10-12,14H2,1-2H3,(H,21,26)
• InChIKey: OSHYGCVRUPMGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.702012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28847957
• LogD (pH = 7.4): 1.018471
• Log P: 3.0892556
• 摩尔折射率: 110.6734 cm^3
• 极化性: 37.50674 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5