4-(3-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: 411817
• 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)c(n[nH]c1)CC
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C19H29N5O2/c1-4-9-23-10-8-19(7-6-17(23)25)14-24(12-11-22(19)3)18(26)15-13-20-21-16(15)5-2/h4,13H,1,5-12,14H2,2-3H3,(H,20,21)
• InChIKey: ODDPQDNJBZEVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-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-(3-ethyl-1H-pyrazole-4-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.517052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5295092
• LogD (pH = 7.4): 0.12404985
• Log P: 0.501735
• 摩尔折射率: 102.6592 cm^3
• 极化性: 38.568428 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 1.05
• LOG S: -2.72
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4