5-fluoro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 503393
• 分子式: C17H24FN7
• 平均质量: 345.4177632
• 单一同位素质量: 345.20772202
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)F)CC1)CN1CCCC1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H24FN7/c1-23-15(12-24-6-2-3-7-24)21-22-16(23)13-4-8-25(9-5-13)17-19-10-14(18)11-20-17/h10-11,13H,2-9,12H2,1H3
• InChIKey: OTAMTVMCTYUULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 5-fluoro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.65129083
• LogD (pH = 7.4): 0.7665911
• Log P: 0.9371492
• 摩尔折射率: 97.0286 cm^3
• 极化性: 35.08399 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.55
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4