3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-3-ylmethyl)propanamide

• ChemBase编号: 567480
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1(nccc1CCC(=O)NCC1CNCCC1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCC1CCCNC1
• InChI: InChI=1S/C13H22N4O/c1-17-12(6-8-16-17)4-5-13(18)15-10-11-3-2-7-14-9-11/h6,8,11,14H,2-5,7,9-10H2,1H3,(H,15,18)
• InChIKey: NJZTVQNOWYRZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-(piperidin-3-ylmethyl)propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.790164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.417858
• LogD (pH = 7.4): -2.873076
• Log P: -0.18983439
• 摩尔折射率: 82.496 cm^3
• 极化性: 27.477934 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.54
• LOG S: -1.88
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5