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

• ChemBase编号: 837675
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C19H22N6O/c1-12-3-2-4-14(9-12)15-11-21-24-18(15)13-5-7-25(8-6-13)19(26)16-10-17(20)23-22-16/h2-4,9-11,13H,5-8H2,1H3,(H,21,24)(H3,20,22,23)
• InChIKey: NQZSXPOEYDUVBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.667622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7995704
• LogD (pH = 7.4): 1.7994746
• Log P: 1.7997049
• 摩尔折射率: 102.8038 cm^3
• 极化性: 38.704285 Å^3
• 极化表面积: 103.69 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: 3
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 3