1-[6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 760083
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(c2ncc(C(=O)C)cc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ccc(cn1)C(=O)C)C
• InChI: InChI=1S/C20H28N6O/c1-14(27)16-4-7-18(21-12-16)25-10-8-15(9-11-25)20-23-22-19(13-24(2)3)26(20)17-5-6-17/h4,7,12,15,17H,5-6,8-11,13H2,1-3H3
• InChIKey: HVFKUXQFXPUVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridin-3-yl]ethanone
• 别名: 1-[6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridin-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 16.076036
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19922836
• LogD (pH = 7.4): 0.9730186
• Log P: 1.0333713
• 摩尔折射率: 108.4315 cm^3
• 极化性: 40.00373 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.55
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6