N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 379002
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C1(C(=O)NCc2nnc([nH]2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C19H25N5O/c1-14-21-17(23-22-14)13-20-18(25)19(24-9-5-2-6-10-24)11-15-7-3-4-8-16(15)12-19/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: MMCGUROAXVQKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.51553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4020002
• LogD (pH = 7.4): 0.32819295
• Log P: 1.117972
• 摩尔折射率: 98.8721 cm^3
• 极化性: 37.308975 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.45
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4