3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 549059
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nccc1CCC(=O)NCC(N1CCCCC1)c1cnccc1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-23-17(9-11-22-23)7-8-19(25)21-15-18(16-6-5-10-20-14-16)24-12-3-2-4-13-24/h5-6,9-11,14,18H,2-4,7-8,12-13,15H2,1H3,(H,21,25)
• InChIKey: LSKSWCNMFMRRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.480258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1800826
• LogD (pH = 7.4): 0.5515558
• Log P: 1.0998284
• 摩尔折射率: 109.9074 cm^3
• 极化性: 38.00856 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.2
• LOG S: -1.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7