1-(oxolan-2-ylmethyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 604888
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C14H21N7O2/c1-2-5-20-10-16-18-13(20)7-15-14(22)12-9-21(19-17-12)8-11-4-3-6-23-11/h9-11H,2-8H2,1H3,(H,15,22)
• InChIKey: DQNXDZWIFQPVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.549986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27940893
• LogD (pH = 7.4): -0.2793187
• Log P: -0.27928996
• 摩尔折射率: 96.4561 cm^3
• 极化性: 31.126299 Å^3
• 极化表面积: 99.75 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: -1.36
• LOG S: -1.68
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7