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

• ChemBase编号: 371322
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)c2ccccc2)CCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-22-20-17(10-5-11-23-20)21(27)26-12-6-9-16(14-26)19-18(13-24-25-19)15-7-3-2-4-8-15/h2-5,7-8,10-11,13,16H,6,9,12,14H2,1H3,(H,22,23)(H,24,25)
• InChIKey: HHAWCNMLQUKKKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6598737
• LogD (pH = 7.4): 2.8733957
• Log P: 2.8770041
• 摩尔折射率: 108.7451 cm^3
• 极化性: 41.083603 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.7
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4