8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 667882
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c2cc(n[nH]2)C(=O)N2CCC3(CN(CC3)C)CC2)c(n(nc1)C)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H26N6O/c1-13-14(11-19-23(13)3)15-10-16(21-20-15)17(25)24-8-5-18(6-9-24)4-7-22(2)12-18/h10-11H,4-9,12H2,1-3H3,(H,20,21)
• InChIKey: SSFCWFUSUZYAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-[(1',5'-dimethyl-1'H,2H-3,4'-bipyrazol-5-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 9.90428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8254004
• LogD (pH = 7.4): -1.5072209
• Log P: -0.013173081
• 摩尔折射率: 110.2476 cm^3
• 极化性: 37.899963 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.22
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2