(2S)-4-methyl-2-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol

• ChemBase编号: 753270
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1n(cc(n1)c1c(Cn2nccc2)cccc1)[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](n1nnc(c1)c1ccccc1Cn1cccn1)CC(C)C
• InChI: InChI=1S/C18H23N5O/c1-14(2)10-16(13-24)23-12-18(20-21-23)17-7-4-3-6-15(17)11-22-9-5-8-19-22/h3-9,12,14,16,24H,10-11,13H2,1-2H3/t16-/m0/s1
• InChIKey: GALJXSDTJQOJOV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol
• IUPAC传统名: (2S)-4-methyl-2-{4-[2-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazol-1-yl}pentan-1-ol
• 别名: (2S)-4-methyl-2-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol

理论计算性质

JChem

• Acid pKa: 14.928765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.186098
• LogD (pH = 7.4): 3.1862204
• Log P: 3.186222
• 摩尔折射率: 115.9833 cm^3
• 极化性: 36.967167 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.33
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7