3-(5-methyl-1H-pyrazol-1-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 343176
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1(nccc1C)CCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCn1nccc1C)Cc1cscc1)C
• InChI: InChI=1S/C16H23N3OS/c1-13(2)10-18(11-15-6-9-21-12-15)16(20)5-8-19-14(3)4-7-17-19/h4,6-7,9,12-13H,5,8,10-11H2,1-3H3
• InChIKey: MXIDWPQHSUZQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-(2-methylpropyl)-3-(5-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-isobutyl-3-(5-methyl-1H-pyrazol-1-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7049065
• LogD (pH = 7.4): 2.7052863
• Log P: 2.705291
• 摩尔折射率: 97.9733 cm^3
• 极化性: 33.082882 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7