5-(phenoxymethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 764475
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C17H16N4O2/c22-17(19-11-13-5-4-8-18-10-13)16-9-14(20-21-16)12-23-15-6-2-1-3-7-15/h1-10H,11-12H2,(H,19,22)(H,20,21)
• InChIKey: VEOGARVHKHDWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(phenoxymethyl)-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6585835
• LogD (pH = 7.4): 1.7220005
• Log P: 1.7312002
• 摩尔折射率: 86.7575 cm^3
• 极化性: 32.62515 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.108611
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.99
• LOG S: -4.6
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4