4-[(2S)-2-amino-2-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]phenol

• ChemBase编号: 330450
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(n(nc1C1CCCC1)CCCC)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: CCCCn1nc(nc1[C@H](Cc1ccc(cc1)O)N)C1CCCC1
• InChI: InChI=1S/C19H28N4O/c1-2-3-12-23-19(21-18(22-23)15-6-4-5-7-15)17(20)13-14-8-10-16(24)11-9-14/h8-11,15,17,24H,2-7,12-13,20H2,1H3/t17-/m0/s1
• InChIKey: QYIDVXUDQUDTJJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-amino-2-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]phenol
• IUPAC传统名: 4-[(2S)-2-amino-2-(2-butyl-5-cyclopentyl-1,2,4-triazol-3-yl)ethyl]phenol
• 别名: 4-[(2S)-2-amino-2-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.214327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6129116
• LogD (pH = 7.4): 3.3343244
• Log P: 4.1979756
• 摩尔折射率: 108.1289 cm^3
• 极化性: 37.26637 Å^3
• 极化表面积: 76.96 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: 2
• Log P: 3.46
• LOG S: -2.96
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 7