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

• ChemBase编号: 674896
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)cn(nc1)CC
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C19H29N5O2/c1-4-9-22-10-8-19(7-6-17(22)25)15-23(12-11-21(19)3)18(26)16-13-20-24(5-2)14-16/h4,13-14H,1,5-12,15H2,2-3H3
• InChIKey: WIEIWJCWXMXTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1-ethylpyrazole-4-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-methyl-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): -1.8778011
• LogD (pH = 7.4): -0.22549245
• Log P: 0.150313
• 摩尔折射率: 113.4054 cm^3
• 极化性: 38.5679 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: 0.43
• LOG S: -2.19
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4