4-{5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 638169
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(nc(n1)C1CCOCC1)C1(CC1)COC)c1c(cncc1)C
• Canonical SMILES: COCC1(CC1)c1nc(nn1c1ccncc1C)C1CCOCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-11-19-8-3-15(13)22-17(18(6-7-18)12-23-2)20-16(21-22)14-4-9-24-10-5-14/h3,8,11,14H,4-7,9-10,12H2,1-2H3
• InChIKey: PAAJCTHFLQJXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-[5-[1-(methoxymethyl)cyclopropyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2381339
• LogD (pH = 7.4): 1.7723713
• Log P: 2.232379
• 摩尔折射率: 92.72 cm^3
• 极化性: 35.57171 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.43
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5