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

• ChemBase编号: 446238
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nnn(c1)CCC)NC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C19H23N5O/c1-2-11-24-14-17(21-22-24)20-18(25)23-12-9-19(10-13-23)8-7-15-5-3-4-6-16(15)19/h3-8,14H,2,9-13H2,1H3,(H,20,25)
• InChIKey: MKGANHUIIKHXMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.871845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1872432
• LogD (pH = 7.4): 3.187106
• Log P: 3.1872451
• 摩尔折射率: 111.8539 cm^3
• 极化性: 36.739155 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3