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

• ChemBase编号: 483155
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O/c1-14-18(16-7-9-21-11-15(16)12-22-14)13-23-20(26)17-5-2-3-6-19(17)25-10-4-8-24-25/h2-6,8,10,12,21H,7,9,11,13H2,1H3,(H,23,26)
• InChIKey: VJFXKJYQZLPSNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.986963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6591105
• LogD (pH = 7.4): -0.12681247
• Log P: 1.3697889
• 摩尔折射率: 101.9996 cm^3
• 极化性: 38.78244 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.42
• LOG S: -1.65
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4