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

• ChemBase编号: 347671
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H20N6O2/c25-18(17-13-23(22-21-17)12-16-3-1-10-26-16)19-11-14-4-6-15(7-5-14)24-9-2-8-20-24/h2,4-9,13,16H,1,3,10-12H2,(H,19,25)
• InChIKey: ZILSXTDJLXSSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7092198
• LogD (pH = 7.4): 1.709259
• Log P: 1.7092774
• 摩尔折射率: 108.1505 cm^3
• 极化性: 36.720318 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.99
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6