8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 472880
• 分子式: C16H25ClN6O
• 平均质量: 352.8623
• 单一同位素质量: 352.17783713
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(N=C(NC2=O)N(C)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)N=C(NC2=O)N(C)C)Cl)C
• InChI: InChI=1S/C16H25ClN6O/c1-5-12-11(13(17)22(4)20-12)10-23-8-6-16(7-9-23)14(24)18-15(19-16)21(2)3/h5-10H2,1-4H3,(H,18,19,24)
• InChIKey: CDTJMRBNDGIYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.776812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5351863
• LogD (pH = 7.4): 0.31932876
• Log P: 0.71744096
• 摩尔折射率: 106.3258 cm^3
• 极化性: 36.008938 Å^3
• 极化表面积: 65.76 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: 1.18
• LOG S: -2.78
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 4