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

• ChemBase编号: 500902
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nnn(c1)CC1CCN(Cc2[nH]nc(c2)C)CC1)c1ncccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H23N7/c1-14-10-16(21-20-14)12-24-8-5-15(6-9-24)11-25-13-18(22-23-25)17-4-2-3-7-19-17/h2-4,7,10,13,15H,5-6,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: FVJLUJPQNIJIBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53202474
• LogD (pH = 7.4): 1.2087204
• Log P: 1.7889189
• 摩尔折射率: 108.5918 cm^3
• 极化性: 38.097744 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: 1.29
• LOG S: -1.75
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5