1-methyl-9-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 395385
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C18H23N5O2S/c1-21-10-7-19-17(25)18(21)5-8-23(9-6-18)16(24)14-12-13(20-22(14)2)15-4-3-11-26-15/h3-4,11-12H,5-10H2,1-2H3,(H,19,25)
• InChIKey: MSNYFZJPIQYXGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85019296
• LogD (pH = 7.4): 0.32236814
• Log P: 0.40746823
• 摩尔折射率: 111.6902 cm^3
• 极化性: 39.222725 Å^3
• 极化表面积: 70.47 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: -0.99
• LOG S: -2.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2