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

• ChemBase编号: 536860
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H21N5O2/c1-11-14(12(2)21-20-11)5-6-15(22)18-8-9-19-16(23)13-4-3-7-17-10-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: IMZHLTBLIOOLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• 别名: N-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.791642
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24275154
• LogD (pH = 7.4): -0.23433164
• Log P: -0.23422348
• 摩尔折射率: 88.0213 cm^3
• 极化性: 32.635372 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.18
• LOG S: -2.96
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7