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

• ChemBase编号: 727062
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(C(C(=O)NCc2c3c(cnc2C)CNCC3)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H23N5O/c1-3-16(22-8-4-6-21-22)17(23)20-11-15-12(2)19-10-13-9-18-7-5-14(13)15/h4,6,8,10,16,18H,3,5,7,9,11H2,1-2H3,(H,20,23)
• InChIKey: KXQLMVBKINTBMG-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]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.88401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4054368
• LogD (pH = 7.4): -0.87309575
• Log P: 0.62351745
• 摩尔折射率: 100.3876 cm^3
• 极化性: 34.248207 Å^3
• 极化表面积: 71.84 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: 2
• Log P: -0.04
• LOG S: -1.46
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5