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

• ChemBase编号: 420533
• 分子式: C17H24FN7
• 平均质量: 345.4177632
• 单一同位素质量: 345.20772202
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2ncc(cn2)F)CCC1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H24FN7/c1-23-15(12-24-6-2-3-7-24)21-22-16(23)13-5-4-8-25(11-13)17-19-9-14(18)10-20-17/h9-10,13H,2-8,11-12H2,1H3
• InChIKey: BWHZTJHNEMIRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 5-fluoro-2-{3-[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): -0.4891684
• LogD (pH = 7.4): 0.92458147
• Log P: 1.0930567
• 摩尔折射率: 96.8746 cm^3
• 极化性: 35.08367 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: 2.2
• LOG S: -2.59
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4