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

• ChemBase编号: 572440
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H22FN7/c20-16-11-21-6-3-17(16)26-8-4-14(5-9-26)19-24-23-18(27(19)15-1-2-15)12-25-10-7-22-13-25/h3,6-7,10-11,13-15H,1-2,4-5,8-9,12H2
• InChIKey: BQNGSQRHVMYTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-imidazol-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): -0.29339007
• LogD (pH = 7.4): 0.8166615
• Log P: 0.91225064
• 摩尔折射率: 101.853 cm^3
• 极化性: 37.088566 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: 0.73
• LOG S: -2.5
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5