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

• ChemBase编号: 616272
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1cnccn1
• InChI: InChI=1S/C20H20N6O/c1-14(10-16-12-21-7-8-22-16)23-20(27)18-11-17(24-25-18)13-26-9-6-15-4-2-3-5-19(15)26/h2-9,11-12,14H,10,13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: MKWPIGKRQKTFBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.680854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7284098
• LogD (pH = 7.4): 1.7070808
• Log P: 1.7286967
• 摩尔折射率: 102.7166 cm^3
• 极化性: 39.858204 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -5.33
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6