6-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 411717
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCn1c(C2CC2)ccn1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCCn1nccc1C1CC1
• InChI: InChI=1S/C19H19N5O2/c1-26-18-14(12-20)11-15-16(22-18)6-10-23(19(15)25)8-2-9-24-17(5-7-21-24)13-3-4-13/h5-7,10-11,13H,2-4,8-9H2,1H3
• InChIKey: ZFILSZXPAVPZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7693607
• LogD (pH = 7.4): 1.7696446
• Log P: 1.7696482
• 摩尔折射率: 108.4277 cm^3
• 极化性: 36.07514 Å^3
• 极化表面积: 84.04 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.83
• 极化表面积: 85.73 Å^2
• 可自由旋转的化学键: 6