1-methyl-N-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 382095
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1cscc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn2c1n(C)cc2)Cc1cscc1
• InChI: InChI=1S/C15H16N4OS/c1-3-5-18(10-12-4-8-21-11-12)15(20)13-9-16-19-7-6-17(2)14(13)19/h3-4,6-9,11H,1,5,10H2,2H3
• InChIKey: ZSKMLZCURLGQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-allyl-1-methyl-N-(3-thienylmethyl)-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6194987
• LogD (pH = 7.4): 2.619499
• Log P: 2.619499
• 摩尔折射率: 94.4042 cm^3
• 极化性: 30.970896 Å^3
• 极化表面积: 42.54 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: 2.16
• LOG S: -3.23
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 5