1-methyl-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 413146
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C18H23N5O2S/c1-22-7-8-23(12-18(22)4-2-16(24)19-6-5-18)17(25)15-10-14(20-21-15)13-3-9-26-11-13/h3,9-11H,2,4-8,12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: CQQUZUKXLIAYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.25247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7732357
• LogD (pH = 7.4): -0.06244974
• Log P: 0.23378626
• 摩尔折射率: 101.1289 cm^3
• 极化性: 39.293957 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: -0.86
• LOG S: -2.5
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2