4-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 721980
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(ncn1)C1CCN(C(=O)N(C)C)CC1)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnn1c1ccc2c(c1)CCC2)N(C)C
• InChI: InChI=1S/C19H25N5O/c1-22(2)19(25)23-10-8-15(9-11-23)18-20-13-21-24(18)17-7-6-14-4-3-5-16(14)12-17/h6-7,12-13,15H,3-5,8-11H2,1-2H3
• InChIKey: JWHCZKJELPXTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3305871
• LogD (pH = 7.4): 2.3306212
• Log P: 2.3306217
• 摩尔折射率: 99.3833 cm^3
• 极化性: 37.504646 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.16
• LOG S: -4.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2