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

• ChemBase编号: 589375
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H19N7O2/c25-17(15-10-23(22-21-15)9-14-5-3-7-26-14)19-8-13-4-1-2-6-16(13)24-12-18-11-20-24/h1-2,4,6,10-12,14H,3,5,7-9H2,(H,19,25)
• InChIKey: MOLUSSJYAXLEEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0226601
• LogD (pH = 7.4): 1.0227358
• Log P: 1.0227578
• 摩尔折射率: 107.3246 cm^3
• 极化性: 35.86327 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.65
• LOG S: -3.87
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6