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

• ChemBase编号: 411659
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C21H26N6O/c28-19-3-1-2-16(12-19)13-25-9-6-17(7-10-25)21-24-23-20(27(21)18-4-5-18)14-26-11-8-22-15-26/h1-3,8,11-12,15,17-18,28H,4-7,9-10,13-14H2
• InChIKey: FJKYWANYKZECQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6458912
• LogD (pH = 7.4): 0.586581
• Log P: 1.3052121
• 摩尔折射率: 109.8885 cm^3
• 极化性: 41.113358 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: 0.62
• LOG S: -0.9
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6