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

• ChemBase编号: 481570
• 分子式: C18H25FN6
• 平均质量: 344.4297032
• 单一同位素质量: 344.21247305
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2c(F)cncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1F)CN1CCCC1
• InChI: InChI=1S/C18H25FN6/c1-23-17(13-24-8-2-3-9-24)21-22-18(23)14-5-4-10-25(12-14)16-6-7-20-11-15(16)19/h6-7,11,14H,2-5,8-10,12-13H2,1H3
• InChIKey: NMLAOLHJBIHDOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1391158
• LogD (pH = 7.4): 0.9171736
• Log P: 1.1201086
• 摩尔折射率: 98.1074 cm^3
• 极化性: 35.939285 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.2
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4