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

• ChemBase编号: 552758
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O/c1-13-18(17-6-8-21-10-16(17)11-22-13)12-23-20(26)15-4-2-14(3-5-15)19-7-9-24-25-19/h2-5,7,9,11,21H,6,8,10,12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: TWANKQKGAJJKNQ-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]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.335087
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.407762
• LogD (pH = 7.4): 0.12462752
• Log P: 1.62123
• 摩尔折射率: 102.0895 cm^3
• 极化性: 39.46453 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: 1.0
• LOG S: -1.29
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4