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

• ChemBase编号: 418868
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c(ccs1)C)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)CCc1c(C)nn(c1C)C)Cc1sccc1C
• InChI: InChI=1S/C18H27N3O2S/c1-13-8-11-24-17(13)12-21(9-10-23-5)18(22)7-6-16-14(2)19-20(4)15(16)3/h8,11H,6-7,9-10,12H2,1-5H3
• InChIKey: MXGPVDGPSOWAPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5560439
• LogD (pH = 7.4): 2.5585325
• Log P: 2.5585642
• 摩尔折射率: 109.814 cm^3
• 极化性: 37.22744 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.92
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8