N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 688730
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n(ncc1)C(C)C)C(=O)N(Cc1c2c(ccc1)cccc2)CCCO
• Canonical SMILES: OCCCN(C(=O)c1ccnn1C(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c1-16(2)24-20(11-12-22-24)21(26)23(13-6-14-25)15-18-9-5-8-17-7-3-4-10-19(17)18/h3-5,7-12,16,25H,6,13-15H2,1-2H3
• InChIKey: LJLIORLTWULQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-isopropyl-N-(naphthalen-1-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-isopropyl-N-(1-naphthylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4762769
• LogD (pH = 7.4): 2.4762897
• Log P: 2.47629
• 摩尔折射率: 115.0986 cm^3
• 极化性: 40.512455 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.18
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7