1-{5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 686092
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(c(nnc1C1CCN(Cc2n(cc(c2)C(=O)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc(cn1C)C(=O)C)CN(C)C
• InChI: InChI=1S/C20H32N6O/c1-6-26-19(14-23(3)4)21-22-20(26)16-7-9-25(10-8-16)13-18-11-17(15(2)27)12-24(18)5/h11-12,16H,6-10,13-14H2,1-5H3
• InChIKey: AGONYHOPNXSHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1-methylpyrrol-3-yl}ethanone
• 别名: 1-{5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2459378
• LogD (pH = 7.4): 0.30411968
• Log P: 0.60474384
• 摩尔折射率: 111.4594 cm^3
• 极化性: 41.482704 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.44
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7