N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 658108
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(nc(cc1C)C)OC)C)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-11-9-12(2)20-18(24-6)16(11)10-19-17(23)8-7-15-13(3)21-22(5)14(15)4/h9H,7-8,10H2,1-6H3,(H,19,23)
• InChIKey: BKHWCKUWSYHPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.269473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7904145
• LogD (pH = 7.4): 1.8190899
• Log P: 1.8194662
• 摩尔折射率: 106.1952 cm^3
• 极化性: 35.7429 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.11
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6