1-[(4-fluorophenyl)methyl]-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 537911
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C23H26FN5O/c1-17-4-2-3-5-21(17)19-10-12-28(15-19)13-11-25-23(30)22-16-29(27-26-22)14-18-6-8-20(24)9-7-18/h2-9,16,19H,10-15H2,1H3,(H,25,30)
• InChIKey: IHBAKBRDJQLABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0844924
• LogD (pH = 7.4): 2.8571913
• Log P: 3.7842119
• 摩尔折射率: 126.9184 cm^3
• 极化性: 43.243614 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7