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

• ChemBase编号: 465202
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1nc(cn1C1CCN(C(Cc2c([nH]nc2C)C)C)CC1)c1ncccc1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)c1ccccn1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N7/c1-14(12-18-15(2)22-23-16(18)3)26-10-7-17(8-11-26)27-13-20(24-25-27)19-6-4-5-9-21-19/h4-6,9,13-14,17H,7-8,10-12H2,1-3H3,(H,22,23)
• InChIKey: NHROXXYFFGZHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.248976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9574891
• LogD (pH = 7.4): 0.5611396
• Log P: 2.3131146
• 摩尔折射率: 118.2198 cm^3
• 极化性: 41.628563 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: 1.22
• LOG S: -1.9
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5