1,4-dimethyl-9-[5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 840214
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cn[nH]c1c1cccs1)C
• InChI: InChI=1S/C18H25N5OS/c1-21-9-10-22(2)18(13-21)5-7-23(8-6-18)17(24)14-12-19-20-16(14)15-4-3-11-25-15/h3-4,11-12H,5-10,13H2,1-2H3,(H,19,20)
• InChIKey: LITDCVHGTYPKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-[3-(thiophen-2-yl)-2H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-{[5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 9.1377735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4571376
• LogD (pH = 7.4): -0.8565691
• Log P: -0.022679145
• 摩尔折射率: 101.9116 cm^3
• 极化性: 39.593876 Å^3
• 极化表面积: 55.47 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: 0.41
• LOG S: -2.17
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2