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

• ChemBase编号: 500599
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H21N7O2/c25-17(15-12-23(21-20-15)11-13-5-3-10-26-13)18-8-4-9-24-16-7-2-1-6-14(16)19-22-24/h1-2,6-7,12-13H,3-5,8-11H2,(H,18,25)
• InChIKey: WQUPWDXBMRSCNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2123743
• LogD (pH = 7.4): 1.2123606
• Log P: 1.2123787
• 摩尔折射率: 117.3467 cm^3
• 极化性: 36.78012 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: 8
• 质子供体: 1
• Log P: 0.61
• LOG S: -4.55
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7