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

• ChemBase编号: 770069
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(C(=O)c1nnn(c1)CC1CCCO1)C
• InChI: InChI=1S/C17H26N6O2/c1-13-10-14(2)23(19-13)8-5-7-21(3)17(24)16-12-22(20-18-16)11-15-6-4-9-25-15/h10,12,15H,4-9,11H2,1-3H3
• InChIKey: CNYTWAYYYALYFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74007434
• LogD (pH = 7.4): 0.74309534
• Log P: 0.74313396
• 摩尔折射率: 117.6719 cm^3
• 极化性: 35.54134 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.38
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7