5-(1H-indol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 517578
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCC1CCCCO1
• InChI: InChI=1S/C19H22N4O2/c24-19(20-12-16-6-3-4-10-25-16)17-11-15(21-22-17)13-23-9-8-14-5-1-2-7-18(14)23/h1-2,5,7-9,11,16H,3-4,6,10,12-13H2,(H,20,24)(H,21,22)
• InChIKey: TXANQLIBEYSFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.688008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5673883
• LogD (pH = 7.4): 2.5463948
• Log P: 2.5676665
• 摩尔折射率: 96.6775 cm^3
• 极化性: 37.544594 Å^3
• 极化表面积: 71.94 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.7
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5