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

• ChemBase编号: 687252
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CCOC)n(ncc1)CC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccnn1CC
• InChI: InChI=1S/C19H31N5O3/c1-4-24-16(6-9-20-24)18(26)23-12-11-21(2)19(15-23)7-5-17(25)22(10-8-19)13-14-27-3/h6,9H,4-5,7-8,10-15H2,1-3H3
• InChIKey: QUQGRVVTTMBBOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.720997
• LogD (pH = 7.4): -1.0747038
• Log P: -0.7079112
• 摩尔折射率: 115.1637 cm^3
• 极化性: 39.530792 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.41
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5