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

• ChemBase编号: 341826
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(c2cc(c3c(nn(c3C)C)C)nn2C)nc(nn1CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1c1cc(nn1C)c1c(C)nn(c1C)C)C1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-12-17(13(2)24(3)21-12)15-11-16(25(4)22-15)19-20-18(14-7-5-6-8-14)23-26(19)9-10-27/h11,14,27H,5-10H2,1-4H3
• InChIKey: SEQZQEOASDZBBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0615857
• LogD (pH = 7.4): 2.0626178
• Log P: 2.062631
• 摩尔折射率: 148.9447 cm^3
• 极化性: 40.76503 Å^3
• 极化表面积: 86.58 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: 1
• Log P: 1.43
• LOG S: -3.12
• 极化表面积: 86.58 Å^2
• 可自由旋转的化学键: 5