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

• ChemBase编号: 710614
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCn1cccn1
• InChI: InChI=1S/C18H18N6O/c25-18(19-8-11-24-9-3-7-20-24)16-12-15(21-22-16)13-23-10-6-14-4-1-2-5-17(14)23/h1-7,9-10,12H,8,11,13H2,(H,19,25)(H,21,22)
• InChIKey: QSEUNTCHORMCMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.692241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9336817
• LogD (pH = 7.4): 1.9130176
• Log P: 1.9340898
• 摩尔折射率: 106.8142 cm^3
• 极化性: 36.6169 Å^3
• 极化表面积: 80.53 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: 2.42
• LOG S: -5.63
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6