1-ethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 639851
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C16H23N3OS/c1-5-19-8-6-14(17-19)16(20)18(10-12(2)3)11-15-13(4)7-9-21-15/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: ZUUKDZJTXKRIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8368344
• LogD (pH = 7.4): 3.8368356
• Log P: 3.8368356
• 摩尔折射率: 98.4977 cm^3
• 极化性: 32.796665 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6