N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 657845
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(C(=O)N(Cc2nc(no2)CCOC)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1onc(n1)CCOC)C
• InChI: InChI=1S/C14H21N5O3/c1-4-5-10-8-11(17-16-10)14(20)19(2)9-13-15-12(18-22-13)6-7-21-3/h8H,4-7,9H2,1-3H3,(H,16,17)
• InChIKey: CZWNXWMRVBCJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8604804
• LogD (pH = 7.4): 0.85880315
• Log P: 0.86062455
• 摩尔折射率: 82.647 cm^3
• 极化性: 30.054882 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.38
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 8