3-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 617327
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2n[nH]c3c2CCCC3)n(nc(n1)CCOC)C1CCCCC1
• Canonical SMILES: COCCc1nn(c(n1)c1n[nH]c2c1CCCC2)C1CCCCC1
• InChI: InChI=1S/C18H27N5O/c1-24-12-11-16-19-18(23(22-16)13-7-3-2-4-8-13)17-14-9-5-6-10-15(14)20-21-17/h13H,2-12H2,1H3,(H,20,21)
• InChIKey: ZRBCGVBLIQLMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.058122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6877902
• LogD (pH = 7.4): 3.6878095
• Log P: 3.6878097
• 摩尔折射率: 116.8576 cm^3
• 极化性: 36.20333 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.58
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5