2-amino-6-ethyl-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 721836
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2c(c(nc3c2CC(CC3)CC)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(C#N)c(N)nc2c1CC(CC)CC2)C
• InChI: InChI=1S/C18H23N5O/c1-3-12-4-5-16-13(8-12)17(14(9-19)18(20)21-16)15-10-23(6-7-24)22-11(15)2/h10,12,24H,3-8H2,1-2H3,(H2,20,21)
• InChIKey: PQKPAPSJNXBWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-ethyl-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-6-ethyl-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-6-ethyl-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.40054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9440286
• LogD (pH = 7.4): 1.9512202
• Log P: 1.9513127
• 摩尔折射率: 105.768 cm^3
• 极化性: 36.312805 Å^3
• 极化表面积: 100.75 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: 2
• Log P: 3.52
• LOG S: -4.84
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4