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

• ChemBase编号: 325333
• 分子式: C17H19ClFN7
• 平均质量: 375.8310632
• 单一同位素质量: 375.13744954
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2ncc(cc2F)Cl)CCC1)C
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H19ClFN7/c1-24-15(10-25-6-4-20-11-25)22-23-16(24)12-3-2-5-26(9-12)17-14(19)7-13(18)8-21-17/h4,6-8,11-12H,2-3,5,9-10H2,1H3
• InChIKey: FTEDHFNZJWGENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-fluoro-2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-3-fluoro-2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-3-fluoro-2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): 1.2748506
• LogD (pH = 7.4): 1.7403764
• Log P: 1.8010957
• 摩尔折射率: 99.6061 cm^3
• 极化性: 36.08054 Å^3
• 极化表面积: 64.66 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: 1.39
• LOG S: -3.13
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4