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

• ChemBase编号: 454106
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-13-4-3-5-15(8-13)20-19(12-25-26-20)21(27)24-11-18-14(2)23-10-16-9-22-7-6-17(16)18/h3-5,8,10,12,22H,6-7,9,11H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: SAWSVIUOLSZRLJ-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]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methylphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.928255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8942113
• LogD (pH = 7.4): 0.6379146
• Log P: 1.8553872
• 摩尔折射率: 107.1307 cm^3
• 极化性: 41.23893 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.69
• LOG S: -1.98
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4