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

• ChemBase编号: 623134
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1cn[nH]c1c1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-21-9-6-18-16(24)17(21)4-7-22(8-5-17)15(23)12-11-19-20-14(12)13-3-2-10-25-13/h2-3,10-11H,4-9H2,1H3,(H,18,24)(H,19,20)
• InChIKey: WUVLUDFAWDQHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.681844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2912174
• LogD (pH = 7.4): -0.19669408
• Log P: -0.10205815
• 摩尔折射率: 96.8462 cm^3
• 极化性: 37.455475 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.52
• LOG S: -2.69
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2