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

• ChemBase编号: 818645
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCn1nccc1C
• Canonical SMILES: O=C(CCn1nccc1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H23N5O/c1-12-3-7-21-22(12)8-5-17(23)20-11-16-13(2)19-10-14-9-18-6-4-15(14)16/h3,7,10,18H,4-6,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: ZPDJVTHKESZGMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.271268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.06043
• LogD (pH = 7.4): -1.5278131
• Log P: -0.031195112
• 摩尔折射率: 101.2188 cm^3
• 极化性: 34.17035 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -1.17
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5