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

• ChemBase编号: 858772
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(O)ccc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C21H26N6O/c28-19-4-1-3-16(13-19)14-25-11-7-17(8-12-25)21-24-23-20(27(21)18-5-6-18)15-26-10-2-9-22-26/h1-4,9-10,13,17-18,28H,5-8,11-12,14-15H2
• InChIKey: HSOLAFWGLWCOTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.452222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79443514
• LogD (pH = 7.4): 0.9747318
• Log P: 1.630456
• 摩尔折射率: 120.9404 cm^3
• 极化性: 41.107124 Å^3
• 极化表面积: 72.0 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: 1.0
• LOG S: -1.23
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6