N-(oxolan-2-ylmethyl)-1-phenyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 712659
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H20N4O2S/c24-19(18-13-23(21-20-18)16-5-2-1-3-6-16)22(11-15-8-10-26-14-15)12-17-7-4-9-25-17/h1-3,5-6,8,10,13-14,17H,4,7,9,11-12H2
• InChIKey: OCJOLILELOYWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-phenyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-phenyl-N-(thiophen-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2855353
• LogD (pH = 7.4): 3.2855353
• Log P: 3.2855353
• 摩尔折射率: 101.2496 cm^3
• 极化性: 38.634705 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6