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

• ChemBase编号: 505463
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H21N5O3/c1-24(9-8-17-20-18(27-23-17)12-6-7-12)19(25)16-11-15(21-22-16)13-4-3-5-14(10-13)26-2/h3-5,10-12H,6-9H2,1-2H3,(H,21,22)
• InChIKey: AXSXUBOTUINBNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3354645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3833594
• LogD (pH = 7.4): 2.3785696
• Log P: 2.3834379
• 摩尔折射率: 101.0008 cm^3
• 极化性: 38.40155 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: -0.15
• LOG S: -3.06
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7