methyl 2-(5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase编号: 739512
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: COC(=O)Cc1cc([nH]n1)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C17H23N5O2/c1-24-16(23)10-14-9-15(21-20-14)12-4-7-22(8-5-12)11-13-3-2-6-19-17(13)18/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H2,18,19)(H,20,21)
• InChIKey: OOGKJMHLIKXWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6723975
• LogD (pH = 7.4): 0.1429173
• Log P: 1.049415
• 摩尔折射率: 93.5899 cm^3
• 极化性: 35.035164 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -0.66
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6