N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 690925
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H25N5O3S/c1-4-22(14-5-8-26(24,25)11-14)17(23)15-9-13(19-20-15)10-21-7-6-18-16(21)12(2)3/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,19,20)
• InChIKey: ZZESKQPNVAZLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.74725085
• LogD (pH = 7.4): 0.065962136
• Log P: 0.21443127
• 摩尔折射率: 99.5285 cm^3
• 极化性: 38.16568 Å^3
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.503114
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -1.94
• LOG S: -1.62
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1