(2E)-N-tert-butyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)prop-2-enamide

• ChemBase编号: 788315
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: N(C(=O)/C=C/c1cn(nc1)C)(Cc1cscc1)C(C)(C)C
• Canonical SMILES: O=C(N(C(C)(C)C)Cc1cscc1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C16H21N3OS/c1-16(2,3)19(11-14-7-8-21-12-14)15(20)6-5-13-9-17-18(4)10-13/h5-10,12H,11H2,1-4H3/b6-5+
• InChIKey: KTCGDLFXHIIPIJ-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-tert-butyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-tert-butyl-3-(1-methylpyrazol-4-yl)-N-(thiophen-3-ylmethyl)prop-2-enamide
• 别名: (2E)-N-(tert-butyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-thienylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7631607
• LogD (pH = 7.4): 2.7632296
• Log P: 2.7632306
• 摩尔折射率: 99.1029 cm^3
• 极化性: 32.910843 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5