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

• ChemBase编号: 499620
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nnn(c1)CC1CN(Cc2c(nc[nH]2)C)CCC1)c1ncccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H23N7/c1-14-17(21-13-20-14)11-24-8-4-5-15(9-24)10-25-12-18(22-23-25)16-6-2-3-7-19-16/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3,(H,20,21)
• InChIKey: VESPPBDLRUKADY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5566295
• LogD (pH = 7.4): 0.31864128
• Log P: 1.4078217
• 摩尔折射率: 107.7604 cm^3
• 极化性: 38.108482 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.83
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5