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

• ChemBase编号: 708128
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1(nccc1CCC(=O)NCCN1CCCC1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCCN1CCCC1
• InChI: InChI=1S/C13H22N4O/c1-16-12(6-7-15-16)4-5-13(18)14-8-11-17-9-2-3-10-17/h6-7H,2-5,8-11H2,1H3,(H,14,18)
• InChIKey: MXKQEWKQNOTQJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.753416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.836156
• LogD (pH = 7.4): -1.0964859
• Log P: 0.088691935
• 摩尔折射率: 83.1805 cm^3
• 极化性: 27.477934 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6