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

• ChemBase编号: 645767
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nnn(c1)CC1CN(Cc2n[nH]c(c2)C)CCC1)c1ncccc1
• Canonical SMILES: Cc1[nH]nc(c1)CN1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H23N7/c1-14-9-16(21-20-14)12-24-8-4-5-15(10-24)11-25-13-18(22-23-25)17-6-2-3-7-19-17/h2-3,6-7,9,13,15H,4-5,8,10-12H2,1H3,(H,20,21)
• InChIKey: VMRUZDNVLWPYEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2341469
• LogD (pH = 7.4): 1.5006346
• Log P: 2.0601375
• 摩尔折射率: 108.6515 cm^3
• 极化性: 38.099274 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: 1.7
• LOG S: -2.1
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5