1-[(2-fluorophenyl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 703771
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1nnn(c1)Cc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C21H21FN6O2/c22-18-4-2-1-3-16(18)12-28-14-19(25-26-28)21(30)27(11-15-7-9-23-10-8-15)13-17-5-6-20(29)24-17/h1-4,7-10,14,17H,5-6,11-13H2,(H,24,29)/t17-/m0/s1
• InChIKey: DPXCEVXLPZRZRH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.464717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.277081
• LogD (pH = 7.4): 1.3850615
• Log P: 1.3866813
• 摩尔折射率: 119.062 cm^3
• 极化性: 40.413387 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.59
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7