N-(cyclobutylmethyl)-1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 358595
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H25FN4O2/c21-17-8-6-16(7-9-17)12-25-14-19(22-23-25)20(26)24(11-15-3-1-4-15)13-18-5-2-10-27-18/h6-9,14-15,18H,1-5,10-13H2
• InChIKey: UKRUCCVIUMFEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(cyclobutylmethyl)-1-(4-fluorobenzyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2149827
• LogD (pH = 7.4): 3.2149827
• Log P: 3.2149827
• 摩尔折射率: 111.4449 cm^3
• 极化性: 37.81562 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.71
• LOG S: -4.1
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7