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

• ChemBase编号: 501391
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C15H19N5O/c1-10-8-18-19-14(10)11-4-6-20(7-5-11)15(21)12-2-3-13(16)17-9-12/h2-3,8-9,11H,4-7H2,1H3,(H2,16,17)(H,18,19)
• InChIKey: HVIAYGSAYHKTBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8528039
• LogD (pH = 7.4): 1.0348308
• Log P: 1.0377752
• 摩尔折射率: 82.9031 cm^3
• 极化性: 30.060308 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.96
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2