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

• ChemBase编号: 780562
• 分子式: C19H27FN6
• 平均质量: 358.4562832
• 单一同位素质量: 358.22812311
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)CN1CCCC1
• InChI: InChI=1S/C19H27FN6/c1-2-26-17(14-24-10-3-4-11-24)22-23-18(26)15-7-12-25(13-8-15)19-16(20)6-5-9-21-19/h5-6,9,15H,2-4,7-8,10-14H2,1H3
• InChIKey: LYMWMCIINMQXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 2-{4-[4-ethyl-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): 0.29328316
• LogD (pH = 7.4): 1.7389987
• Log P: 1.9154667
• 摩尔折射率: 103.3235 cm^3
• 极化性: 37.779427 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: 2.33
• LOG S: -2.79
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5