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

• ChemBase编号: 716245
• 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)CCCc1c[nH]nc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H23N5O/c1-12-16(15-5-6-18-9-14(15)10-19-12)11-20-17(23)4-2-3-13-7-21-22-8-13/h7-8,10,18H,2-6,9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: DJSULDQAGTTXHQ-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-4-yl)butanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.273134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5715373
• LogD (pH = 7.4): -1.039158
• Log P: 0.45745707
• 摩尔折射率: 90.5787 cm^3
• 极化性: 34.247562 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.38
• LOG S: -1.17
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6