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

• ChemBase编号: 475852
• 分子式: C20H22FN7O
• 平均质量: 395.4333832
• 单一同位素质量: 395.18698658
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(F)cncc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Fc1cnccc1C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H22FN7O/c21-17-12-22-8-4-16(17)20(29)26-10-5-14(6-11-26)19-25-24-18(28(19)15-2-3-15)13-27-9-1-7-23-27/h1,4,7-9,12,14-15H,2-3,5-6,10-11,13H2
• InChIKey: HCMRMVPZLWORGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42455235
• LogD (pH = 7.4): 0.42484942
• Log P: 0.4248532
• 摩尔折射率: 117.3481 cm^3
• 极化性: 38.901066 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.35
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5