5-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 727042
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C19H26N6O2/c1-23(2)12-16-21-22-18(25(16)15-4-5-15)13-7-9-24(10-8-13)19(27)14-3-6-17(26)20-11-14/h3,6,11,13,15H,4-5,7-10,12H2,1-2H3,(H,20,26)
• InChIKey: JLLDKIZFEUKQOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9196205
• LogD (pH = 7.4): -0.9404794
• Log P: -0.8900257
• 摩尔折射率: 105.0456 cm^3
• 极化性: 38.788364 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.84
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5