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

• ChemBase编号: 601647
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCn1nc(c(c1C)C)C)C1CC1
• InChI: InChI=1S/C20H27N3O2/c1-14-15(2)21-23(16(14)3)12-11-20(24)22(18-9-10-18)13-17-7-5-6-8-19(17)25-4/h5-8,18H,9-13H2,1-4H3
• InChIKey: VYMIZLZCQKNJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6305344
• LogD (pH = 7.4): 2.6331966
• Log P: 2.6332307
• 摩尔折射率: 110.4304 cm^3
• 极化性: 37.901855 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.9
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7