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

• ChemBase编号: 789972
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3ncccc3)CC2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-12-14(10-19-20-12)17(25)23-8-5-13(6-9-23)24-11-16(21-22-24)15-4-2-3-7-18-15/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: GNERXJZIWHXRHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.73377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7647041
• LogD (pH = 7.4): 0.7648901
• Log P: 0.76491266
• 摩尔折射率: 104.2254 cm^3
• 极化性: 35.810623 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.92
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3