N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 757773
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c(OC)cccc1)CCO)C)C
• Canonical SMILES: OCCN(C(=O)CCc1c(C)nn(c1C)C)Cc1ccccc1OC
• InChI: InChI=1S/C19H27N3O3/c1-14-17(15(2)21(3)20-14)9-10-19(24)22(11-12-23)13-16-7-5-6-8-18(16)25-4/h5-8,23H,9-13H2,1-4H3
• InChIKey: FDHBSEFTISYKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.57357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3289434
• LogD (pH = 7.4): 1.3314319
• Log P: 1.3314637
• 摩尔折射率: 109.5949 cm^3
• 极化性: 37.411106 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8