3-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 340960
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)O)CN1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-2-26-20(16-24-10-3-4-11-24)22-23-21(26)18-8-12-25(13-9-18)15-17-6-5-7-19(27)14-17/h5-7,14,18,27H,2-4,8-13,15-16H2,1H3
• InChIKey: DMJDHUCYJGKIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.452768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.274781
• LogD (pH = 7.4): 0.90638727
• Log P: 1.7138014
• 摩尔折射率: 111.0455 cm^3
• 极化性: 41.834034 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.14
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6