1-[3-methyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane

• ChemBase编号: 576392
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(n(nc(n1)C)c1c(cncc1)C)C1C2(C1)CCNCC2
• Canonical SMILES: Cc1nn(c(n1)C1CC21CCNCC2)c1ccncc1C
• InChI: InChI=1S/C16H21N5/c1-11-10-18-6-3-14(11)21-15(19-12(2)20-21)13-9-16(13)4-7-17-8-5-16/h3,6,10,13,17H,4-5,7-9H2,1-2H3
• InChIKey: FYNVMPAYWCQOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[5-methyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane
• 别名: 1-[3-methyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8246083
• LogD (pH = 7.4): -1.7508833
• Log P: 1.5256846
• 摩尔折射率: 83.1963 cm^3
• 极化性: 32.03043 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.22
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2