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

• ChemBase编号: 617989
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCC1CCCCO1
• InChI: InChI=1S/C17H21N3O3/c21-17(18-11-15-8-4-5-9-22-15)16-10-13(19-20-16)12-23-14-6-2-1-3-7-14/h1-3,6-7,10,15H,4-5,8-9,11-12H2,(H,18,21)(H,19,20)
• InChIKey: XYWGZJBNJCLUCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0874522
• LogD (pH = 7.4): 2.0794094
• Log P: 2.087557
• 摩尔折射率: 87.1575 cm^3
• 极化性: 33.117645 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.87
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6