5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 380073
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: C1(c2nc(n[nH]2)C2CCOCC2)(CC1)Cn1cncc1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C14H19N5O/c1-7-20-8-2-11(1)12-16-13(18-17-12)14(3-4-14)9-19-6-5-15-10-19/h5-6,10-11H,1-4,7-9H2,(H,16,17,18)
• InChIKey: DRKZWYYWURLKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-2H-1,2,4-triazole
• 别名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.493426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5930901
• LogD (pH = 7.4): 1.1643996
• Log P: 1.2427673
• 摩尔折射率: 76.0584 cm^3
• 极化性: 28.260355 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.14
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4