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

• ChemBase编号: 630613
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O2/c1-12-17(16-6-7-21-9-14(16)10-22-12)11-23-20(27)19-8-18(24-25-19)13-2-4-15(26)5-3-13/h2-5,8,10,21,26H,6-7,9,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: HLDUWXRHECARBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-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: 9.282515
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.7867886
• LogD (pH = 7.4): -0.2559392
• Log P: 0.7424082
• 摩尔折射率: 103.9479 cm^3
• 极化性: 40.062607 Å^3
• 极化表面积: 102.93 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: 4
• Log P: -0.2
• LOG S: -1.11
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 4