3-{1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 452532
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H28N6O2/c1-15-11-18(21)26(24-15)14-20(28)25-9-6-16(7-10-25)4-5-19(27)23-13-17-3-2-8-22-12-17/h2-3,8,11-12,16H,4-7,9-10,13-14,21H2,1H3,(H,23,27)
• InChIKey: FFUTUVYYCCENIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.305526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55433774
• LogD (pH = 7.4): -0.46026012
• Log P: -0.45895115
• 摩尔折射率: 117.9394 cm^3
• 极化性: 40.690044 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -1.71
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7