1-(1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 375645
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCC3)nc[nH]2
• InChI: InChI=1S/C20H26N6O2/c1-2-16(27)26-9-6-15-18(22-12-21-15)20(26)7-10-25(11-8-20)19(28)17-13-4-3-5-14(13)23-24-17/h12H,2-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: AFALMCJTIQGTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: 5-propionyl-1'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.339137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1204605
• LogD (pH = 7.4): 0.32200384
• Log P: 0.33409837
• 摩尔折射率: 105.8896 cm^3
• 极化性: 39.239624 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.04
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2