1-(3-methyl-1H-pyrazole-4-carbonyl)-4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 445412
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3ccc(cc3)C)CC2)c(n[nH]c1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C19H22N6O/c1-13-3-5-15(6-4-13)18-12-25(23-22-18)16-7-9-24(10-8-16)19(26)17-11-20-21-14(17)2/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,21)
• InChIKey: CSIWOTWCYNXNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1H-pyrazole-4-carbonyl)-4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(3-methyl-1H-pyrazole-4-carbonyl)-4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.73377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1099536
• LogD (pH = 7.4): 2.1101336
• Log P: 2.110156
• 摩尔折射率: 111.7955 cm^3
• 极化性: 38.45515 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.08
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3