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

• ChemBase编号: 733420
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cc(N)ccn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1nccc(c1)N
• InChI: InChI=1S/C21H23N5O/c1-14-4-6-15(7-5-14)18-12-24-25-20(18)16-3-2-10-26(13-16)21(27)19-11-17(22)8-9-23-19/h4-9,11-12,16H,2-3,10,13H2,1H3,(H2,22,23)(H,24,25)
• InChIKey: TUORDHLOGRWLEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1365635
• LogD (pH = 7.4): 2.2287908
• Log P: 2.2301142
• 摩尔折射率: 107.6074 cm^3
• 极化性: 41.00408 Å^3
• 极化表面积: 87.9 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: 2
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3