3-amino-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 664895
• 分子式: C15H19FN6O
• 平均质量: 318.3493632
• 单一同位素质量: 318.16043748
• SMILES: n1c([nH]nc1N)C(=O)NCC1CN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C15H19FN6O/c16-12-4-2-1-3-11(12)9-22-6-5-10(8-22)7-18-14(23)13-19-15(17)21-20-13/h1-4,10H,5-9H2,(H,18,23)(H3,17,19,20,21)
• InChIKey: YKJRRMNBWMALOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.731799
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7124997
• LogD (pH = 7.4): -0.03992127
• Log P: 0.18228747
• 摩尔折射率: 87.4165 cm^3
• 极化性: 31.4028 Å^3
• 极化表面积: 99.93 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: 3
• Log P: 0.36
• LOG S: -1.83
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5