1-(oxolan-2-ylmethyl)-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 715381
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCc1nncn1C(C)C
• InChI: InChI=1S/C15H23N7O2/c1-11(2)22-10-17-19-14(22)5-6-16-15(23)13-9-21(20-18-13)8-12-4-3-7-24-12/h9-12H,3-8H2,1-2H3,(H,16,23)
• InChIKey: DFUVURMIYIGHFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14837837
• LogD (pH = 7.4): -0.14824484
• Log P: -0.14822459
• 摩尔折射率: 101.0503 cm^3
• 极化性: 32.952957 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: -1.38
• LOG S: -1.76
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7