11-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 634358
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)CC(C)C
• InChI: InChI=1S/C21H37N5O/c1-6-26-19(15-18(22-26)14-17(2)3)20(27)25-11-7-10-24(5)21(16-25)8-12-23(4)13-9-21/h15,17H,6-14,16H2,1-5H3
• InChIKey: WVJVLMPXYBKLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1022344
• LogD (pH = 7.4): -0.44758517
• Log P: 1.3970553
• 摩尔折射率: 123.0835 cm^3
• 极化性: 42.716843 Å^3
• 极化表面积: 44.61 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: 1.83
• LOG S: -3.5
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4