N-(5-phenyl-1H-1,2,4-triazol-3-yl)spiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 690758
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c(NC(=O)N2CCC3(C=Cc4c3cccc4)CC2)n[nH]c1c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Nc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-21(24-20-23-19(25-26-20)17-7-2-1-3-8-17)27-14-12-22(13-15-27)11-10-16-6-4-5-9-18(16)22/h1-11H,12-15H2,(H2,23,24,25,26,28)
• InChIKey: JXXMNTULTHCATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-phenyl-1H-1,2,4-triazol-3-yl)spiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: N-(5-phenyl-1H-1,2,4-triazol-3-yl)spiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: N-(5-phenyl-1H-1,2,4-triazol-3-yl)-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 8.156949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.986761
• LogD (pH = 7.4): 3.9195068
• Log P: 3.9876935
• 摩尔折射率: 122.9165 cm^3
• 极化性: 41.563263 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.43
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2