3-methyl-7-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 622198
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H23N5O/c1-13-17(10-21)15-8-9-25(12-14(15)11-22-13)20(26)7-6-19-16-4-2-3-5-18(16)23-24-19/h11H,2-9,12H2,1H3,(H,23,24)
• InChIKey: BQWYGPSTDRKDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 3-methyl-7-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6235723
• LogD (pH = 7.4): 1.624563
• Log P: 1.6245756
• 摩尔折射率: 100.4379 cm^3
• 极化性: 37.43599 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.43
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3