3-cyclopropyl-N-[2-(1H-indol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 624205
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C17H18N4O/c22-17(15-11-14(19-20-15)12-5-6-12)18-8-10-21-9-7-13-3-1-2-4-16(13)21/h1-4,7,9,11-12H,5-6,8,10H2,(H,18,22)(H,19,20)
• InChIKey: OJYZKCBUBTZCCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.715555
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.306954
• LogD (pH = 7.4): 2.3050277
• Log P: 2.3070726
• 摩尔折射率: 85.6609 cm^3
• 极化性: 33.173374 Å^3
• 极化表面积: 62.71 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: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -5.41
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5