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

• ChemBase编号: 599674
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H23N5O/c1-3-4-13-7-16(22-21-13)17(23)20-10-15-11(2)19-9-12-8-18-6-5-14(12)15/h7,9,18H,3-6,8,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: XYFOJFQWRVBLNE-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-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.844525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2439637
• LogD (pH = 7.4): -0.71274215
• Log P: 0.47309744
• 摩尔折射率: 91.0222 cm^3
• 极化性: 33.96119 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.19
• LOG S: -1.66
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5