2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 320657
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H25N5O2/c1-11-17(16-5-6-20-7-15(16)8-21-11)9-22-18(26)10-24-13(3)19(14(4)25)12(2)23-24/h8,20H,5-7,9-10H2,1-4H3,(H,22,26)
• InChIKey: DWFOKKRIOBOSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.684634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6085627
• LogD (pH = 7.4): -2.0758088
• Log P: -0.57919014
• 摩尔折射率: 111.5137 cm^3
• 极化性: 37.84328 Å^3
• 极化表面积: 88.91 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: 2
• Log P: -0.13
• LOG S: -1.69
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5