3-{2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 587152
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(n[nH]c1CCc1n[nH]c2c1CCCC2)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N5O/c1-2-4-13-12(3-1)14(19-18-13)5-6-15-17-16(21-20-15)11-7-9-22-10-8-11/h11H,1-10H2,(H,18,19)(H,17,20,21)
• InChIKey: XIPWCZNHWQUXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{2-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{2-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.255046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2216897
• LogD (pH = 7.4): 2.2236965
• Log P: 2.2243185
• 摩尔折射率: 86.8355 cm^3
• 极化性: 31.771778 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 1.66
• LOG S: -2.82
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4