2-(4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 661928
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C20H25N7O/c1-14-4-6-15(7-5-14)17-11-22-24-19(17)16-3-2-9-26(12-16)20(28)18-13-27(10-8-21)25-23-18/h4-7,11,13,16H,2-3,8-10,12,21H2,1H3,(H,22,24)
• InChIKey: UIFKACZQYAUZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-[4-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.406336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4733492
• LogD (pH = 7.4): -0.64553887
• Log P: 1.526713
• 摩尔折射率: 120.2741 cm^3
• 极化性: 41.821102 Å^3
• 极化表面积: 105.72 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: 2
• Log P: 0.33
• LOG S: -3.56
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 5