N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 616769
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1[nH]c2c(c1CNC(=O)CCc1nnc(o1)CCCc1ccccc1)CCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c27-19(22-14-18-16-9-5-10-17(16)23-24-18)12-13-21-26-25-20(28-21)11-4-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,22,27)(H,23,24)
• InChIKey: VTUNGDSQRHLAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.632585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.047684
• LogD (pH = 7.4): 2.047795
• Log P: 2.0477965
• 摩尔折射率: 108.0916 cm^3
• 极化性: 40.028725 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -5.48
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9