N-(1-{[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide

• ChemBase编号: 602828
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)Cn1ncc(c1)NC(=O)c1ccsc1
• InChI: InChI=1S/C20H20N4O2S/c25-19(23-18-7-3-5-14-4-1-2-6-17(14)18)12-24-11-16(10-21-24)22-20(26)15-8-9-27-13-15/h1-2,4,6,8-11,13,18H,3,5,7,12H2,(H,22,26)(H,23,25)
• InChIKey: MKAOZMUSTFJSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide
• IUPAC传统名: N-(1-{[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]methyl}pyrazol-4-yl)thiophene-3-carboxamide
• 别名: N-{1-[2-oxo-2-(1,2,3,4-tetrahydro-1-naphthalenylamino)ethyl]-1H-pyrazol-4-yl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.94723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8813984
• LogD (pH = 7.4): 2.8814142
• Log P: 2.8814154
• 摩尔折射率: 117.1986 cm^3
• 极化性: 39.47316 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.22
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5