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

• ChemBase编号: 615642
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H16F3N5O/c1-8-11(10-2-3-19-5-9(10)6-20-8)7-21-14(24)12-4-13(23-22-12)15(16,17)18/h4,6,19H,2-3,5,7H2,1H3,(H,21,24)(H,22,23)
• InChIKey: MUPMCBJMYRVIJM-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-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.250967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2470503
• LogD (pH = 7.4): -0.74390084
• Log P: -0.13748051
• 摩尔折射率: 82.8045 cm^3
• 极化性: 29.734726 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: 0.13
• LOG S: -1.79
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4