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

• ChemBase编号: 729122
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C20H33N5O2/c1-5-7-16-14-17(23(4)21-16)19(27)25-13-12-22(3)20(15-25)9-8-18(26)24(6-2)11-10-20/h14H,5-13,15H2,1-4H3
• InChIKey: JVCOWMPGKZUUKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3959826
• LogD (pH = 7.4): 0.2497096
• Log P: 0.61553895
• 摩尔折射率: 117.9396 cm^3
• 极化性: 40.572414 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.37
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4