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

• ChemBase编号: 637398
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H21N5O2/c1-9-14(12-3-4-17-6-11(12)7-18-9)8-19-15(22)5-13-10(2)20-21-16(13)23/h7,17H,3-6,8H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: HVCZKGFPLGLAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-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: 7.8745794
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.3950663
• LogD (pH = 7.4): -2.8928077
• Log P: -2.5480146
• 摩尔折射率: 98.4079 cm^3
• 极化性: 32.92631 Å^3
• 极化表面积: 95.15 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: 4
• Log P: -0.53
• LOG S: -1.06
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 4