N-(1-{[(naphthalen-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide

• ChemBase编号: 546521
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1cscc1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C21H18N4O2S/c26-20(22-10-16-6-3-5-15-4-1-2-7-19(15)16)13-25-12-18(11-23-25)24-21(27)17-8-9-28-14-17/h1-9,11-12,14H,10,13H2,(H,22,26)(H,24,27)
• InChIKey: YZEWHSLVPLBMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(naphthalen-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide
• IUPAC传统名: N-(1-{[(naphthalen-1-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)thiophene-3-carboxamide
• 别名: N-(1-{2-[(1-naphthylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.226448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8820822
• LogD (pH = 7.4): 2.8820984
• Log P: 2.8820992
• 摩尔折射率: 121.467 cm^3
• 极化性: 42.233303 Å^3
• 极化表面积: 76.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.18
• 极化表面积: 76.02 Å^2