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

• ChemBase编号: 441943
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(n[nH]c1)CCC)CC2
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H28N6O2/c1-3-5-15-14(12-23-24-15)19(28)25-10-7-20(8-11-25)18-16(21-13-22-18)6-9-26(20)17(27)4-2/h12-13H,3-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: ARLDRXJNRQNTEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.418369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0017613068
• LogD (pH = 7.4): 0.4408108
• Log P: 0.45294353
• 摩尔折射率: 107.1683 cm^3
• 极化性: 40.028095 Å^3
• 极化表面积: 97.98 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: 2
• Log P: 0.73
• LOG S: -2.63
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4