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

• ChemBase编号: 563508
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H19N5O2/c1-9-13(12-3-4-17-6-11(12)7-18-9)8-19-16(23)15-5-14(10(2)22)20-21-15/h5,7,17H,3-4,6,8H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VSRDJLBAKTWQNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.823407
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5464716
• LogD (pH = 7.4): -2.0970187
• Log P: -1.7780331
• 摩尔折射率: 87.2336 cm^3
• 极化性: 32.28983 Å^3
• 极化表面积: 99.77 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: 5
• 质子供体: 3
• Log P: -1.81
• LOG S: 0.05
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4