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

• ChemBase编号: 749883
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: c1(n(c(nn1)C1CCN(c2ncccc2F)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Fc1cccnc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H22FN7/c20-16-3-1-8-21-19(16)25-11-6-14(7-12-25)18-24-23-17(27(18)15-4-5-15)13-26-10-2-9-22-26/h1-3,8-10,14-15H,4-7,11-13H2
• InChIKey: DBRMRNJSSWRBNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8114299
• LogD (pH = 7.4): 1.8291318
• Log P: 1.8293622
• 摩尔折射率: 113.2184 cm^3
• 极化性: 37.086815 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5