2-{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: 332676
• 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(c2ncccc2F)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Fc1cccnc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H21FN8/c19-15-2-1-7-21-18(15)25-8-5-13(6-9-25)17-24-23-16(27(17)14-3-4-14)10-26-12-20-11-22-26/h1-2,7,11-14H,3-6,8-10H2
• InChIKey: RIAFIJFIONKHCV-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.1248542
• LogD (pH = 7.4): 1.1426115
• Log P: 1.1428425
• 摩尔折射率: 112.3925 cm^3
• 极化性: 36.24311 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
• 质子受体: 6