3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide

• ChemBase编号: 759577
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1[nH]c(c(c1CCC(=O)NCCN1CCCC1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCN1CCCC1
• InChI: InChI=1S/C14H24N4O/c1-11-12(2)16-17-13(11)5-6-14(19)15-7-10-18-8-3-4-9-18/h3-10H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: HHTXPASPXWNXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.488968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1371465
• LogD (pH = 7.4): -0.39735845
• Log P: 0.7878209
• 摩尔折射率: 77.7001 cm^3
• 极化性: 29.24247 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.71
• LOG S: -1.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6