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

• ChemBase编号: 588976
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)c3ncccc3)CCC2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-13-15(9-20-21-13)18(26)24-8-4-5-14(10-24)11-25-12-17(22-23-25)16-6-2-3-7-19-16/h2-3,6-7,9,12,14H,4-5,8,10-11H2,1H3,(H,20,21)
• InChIKey: OGADCZGKULEENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.7327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2668616
• LogD (pH = 7.4): 1.2670475
• Log P: 1.2670702
• 摩尔折射率: 108.9446 cm^3
• 极化性: 37.64995 Å^3

Provided by Chembridge

• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.66