N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 407033
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H24N6O2/c1-11-14(12(2)18-17-11)6-7-21(3)16(23)15-10-22(20-19-15)9-13-5-4-8-24-13/h10,13H,4-9H2,1-3H3,(H,17,18)
• InChIKey: FJCHAGPLWVASJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7675187
• LogD (pH = 7.4): 0.7708687
• Log P: 0.77091163
• 摩尔折射率: 102.8691 cm^3
• 极化性: 33.708725 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.12
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6