N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 853378
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O3/c1-23(10-16-19-17(26-22-16)12-7-8-12)18(24)15-9-13(20-21-15)11-25-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: ILEBBFYHCHMWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2615318
• LogD (pH = 7.4): 2.2606616
• Log P: 2.2615442
• 摩尔折射率: 95.7778 cm^3
• 极化性: 35.255222 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.72
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7