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

• ChemBase编号: 481881
• 分子式: C18H21FN8
• 平均质量: 368.4113432
• 单一同位素质量: 368.18732093
• SMILES: c1(n(c(nn1)C1CCN(c2c(F)cncc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H21FN8/c19-15-9-20-6-3-16(15)25-7-4-13(5-8-25)18-24-23-17(27(18)14-1-2-14)10-26-12-21-11-22-26/h3,6,9,11-14H,1-2,4-5,7-8,10H2
• InChIKey: DPDVLQJSEJWMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13197567
• LogD (pH = 7.4): 0.5135027
• Log P: 0.548385
• 摩尔折射率: 112.079 cm^3
• 极化性: 36.23887 Å^3
• 极化表面积: 77.55 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: 0.08
• LOG S: -3.26
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5