5-(1H-indol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 580863
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C20H20N4OS/c1-14(10-15-7-9-26-13-15)21-20(25)18-11-17(22-23-18)12-24-8-6-16-4-2-3-5-19(16)24/h2-9,11,13-14H,10,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: ZFBAFBWJJRLCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[1-methyl-2-(3-thienyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.68108
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9143777
• LogD (pH = 7.4): 3.8930552
• Log P: 3.91466
• 摩尔折射率: 104.714 cm^3
• 极化性: 40.299904 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6