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

• ChemBase编号: 677462
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O/c1-14-19(18-7-8-21-9-15(18)10-22-14)12-23-20(26)16-11-24-25(13-16)17-5-3-2-4-6-17/h2-6,10-11,13,21H,7-9,12H2,1H3,(H,23,26)
• InChIKey: KHWMGXJWTJUBOO-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]-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-phenylpyrazole-4-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.908766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6590596
• LogD (pH = 7.4): -0.12681183
• Log P: 1.3697889
• 摩尔折射率: 101.9996 cm^3
• 极化性: 38.78259 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