1-(1,4-dioxan-2-ylmethyl)-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 318876
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(c2c(n(nc2)CCC)C)nc(nn1CC1OCCOC1)C1CCOCC1
• Canonical SMILES: CCCn1ncc(c1C)c1nc(nn1CC1COCCO1)C1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-3-6-23-14(2)17(11-20-23)19-21-18(15-4-7-25-8-5-15)22-24(19)12-16-13-26-9-10-27-16/h11,15-16H,3-10,12-13H2,1-2H3
• InChIKey: OAWAUATXFNUXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-5-(5-methyl-1-propylpyrazol-4-yl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(1,4-dioxan-2-ylmethyl)-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5319597
• LogD (pH = 7.4): 1.5320477
• Log P: 1.532049
• 摩尔折射率: 135.7261 cm^3
• 极化性: 39.451527 Å^3
• 极化表面积: 76.22 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 6