N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 335155
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H18N4O3S/c1-18-5-2-3-13(18)11-7-12(17-16-11)14(19)15-8-10-4-6-22(20,21)9-10/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: MULUYWRWYBYEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57405084
• LogD (pH = 7.4): -0.57842314
• Log P: -0.57398355
• 摩尔折射率: 83.8434 cm^3
• 极化性: 33.069206 Å^3
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.59
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4