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

• ChemBase编号: 786088
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(O)ccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)O)Cn1cncn1
• InChI: InChI=1S/C19H25N7O/c1-2-26-18(12-25-14-20-13-21-25)22-23-19(26)16-6-8-24(9-7-16)11-15-4-3-5-17(27)10-15/h3-5,10,13-14,16,27H,2,6-9,11-12H2,1H3
• InChIKey: WRZIWBYCRVETLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.452294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.590589
• LogD (pH = 7.4): 0.17867278
• Log P: 0.83504593
• 摩尔折射率: 117.6519 cm^3
• 极化性: 39.121597 Å^3
• 极化表面积: 84.89 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: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -0.74
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6