N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 470607
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(nnc(o1)CCC(=O)NCc1n[nH]c2c1CCCCC2)c1sc(cc1)C
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCCCC2)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C19H23N5O2S/c1-12-7-8-16(27-12)19-24-23-18(26-19)10-9-17(25)20-11-15-13-5-3-2-4-6-14(13)21-22-15/h7-8H,2-6,9-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: COZBYGVODSPYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.775179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.538058
• LogD (pH = 7.4): 2.5381696
• Log P: 2.538171
• 摩尔折射率: 115.9768 cm^3
• 极化性: 39.491093 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -5.67
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6