2-{3-cyclopentyl-5-[4-(1H-pyrazol-3-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 357960
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)c1n[nH]cc1)C1CCCC1
• InChI: InChI=1S/C18H21N5O/c24-12-11-23-18(20-17(22-23)14-3-1-2-4-14)15-7-5-13(6-8-15)16-9-10-19-21-16/h5-10,14,24H,1-4,11-12H2,(H,19,21)
• InChIKey: FPROGIGXGQFKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[4-(1H-pyrazol-3-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopentyl-5-[4-(1H-pyrazol-3-yl)phenyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-cyclopentyl-5-[4-(1H-pyrazol-3-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.684376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4512322
• LogD (pH = 7.4): 3.4514344
• Log P: 3.4514368
• 摩尔折射率: 115.2066 cm^3
• 极化性: 36.90822 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 2.6
• LOG S: -3.78
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5