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

• ChemBase编号: 626094
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C16H24ClN5O2/c1-11-13(17)14(21(3)19-11)15(24)22-9-8-20(2)16(10-22)5-4-12(23)18-7-6-16/h4-10H2,1-3H3,(H,18,23)
• InChIKey: PBBNOTWRKBDJDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.470665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6732206
• LogD (pH = 7.4): -0.9721317
• Log P: -0.50600487
• 摩尔折射率: 103.8712 cm^3
• 极化性: 35.19453 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1