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

• ChemBase编号: 723683
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1[nH]nc(c1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)CC)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-13-11-15(23-22-13)18(27)24-9-6-19(7-10-24)17-14(20-12-21-17)5-8-25(19)16(26)4-2/h11-12H,3-10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: ASUMCZNQFGFXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-ethyl-1H-pyrazole-5-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'-(5-ethyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.783775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52632976
• LogD (pH = 7.4): -0.085462674
• Log P: -0.07162402
• 摩尔折射率: 102.4448 cm^3
• 极化性: 38.19558 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.84
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3