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

• ChemBase编号: 471407
• 分子式: C20H27FN6
• 平均质量: 370.4669832
• 单一同位素质量: 370.22812311
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Fc1cccnc1N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H27FN6/c21-17-4-3-9-22-20(17)26-12-7-15(8-13-26)19-24-23-18(27(19)16-5-6-16)14-25-10-1-2-11-25/h3-4,9,15-16H,1-2,5-8,10-14H2
• InChIKey: IPDFVXLCWIYXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-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): 0.39495823
• LogD (pH = 7.4): 1.8452888
• Log P: 2.0242233
• 摩尔折射率: 105.7861 cm^3
• 极化性: 38.894623 Å^3
• 极化表面积: 50.08 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: 1.77
• LOG S: -2.4
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5