1-methyl-4-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 377801
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cc(n(n1)C)c1cccs1
• InChI: InChI=1S/C19H25N5O2S/c1-22-9-10-24(13-19(22)6-5-17(25)20-8-7-19)18(26)14-12-15(23(2)21-14)16-4-3-11-27-16/h3-4,11-12H,5-10,13H2,1-2H3,(H,20,25)
• InChIKey: UUGUOLMLCQGDLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5585599
• LogD (pH = 7.4): 0.12981978
• Log P: 0.568804
• 摩尔折射率: 116.129 cm^3
• 极化性: 41.05049 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: -0.86
• LOG S: -2.6
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2