1-(naphthalen-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 445204
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C22H26N4O2/c1-2-12-25(15-19-10-6-13-28-19)22(27)21-16-26(24-23-21)14-18-9-5-8-17-7-3-4-11-20(17)18/h3-5,7-9,11,16,19H,2,6,10,12-15H2,1H3
• InChIKey: OEEDFYLJTFZMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-propyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-propyl-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): 3.715942
• LogD (pH = 7.4): 3.7159421
• Log P: 3.7159421
• 摩尔折射率: 120.4083 cm^3
• 极化性: 42.654896 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: 3.27
• LOG S: -4.19
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5