2-(4-chloro-1H-pyrazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 671648
• 分子式: C18H25ClN6O
• 平均质量: 376.8837
• 单一同位素质量: 376.17783713
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1ncc(c1)Cl)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1ncc(c1)Cl)nc[nH]2
• InChI: InChI=1S/C18H25ClN6O/c1-2-6-24-7-3-15-17(21-13-20-15)18(24)4-8-23(9-5-18)16(26)12-25-11-14(19)10-22-25/h10-11,13H,2-9,12H2,1H3,(H,20,21)
• InChIKey: DKAHCSKFIZOOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(4-chloro-1H-pyrazol-1-yl)acetyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5975604
• LogD (pH = 7.4): -0.047663823
• Log P: 0.6764901
• 摩尔折射率: 112.5726 cm^3
• 极化性: 38.773697 Å^3
• 极化表面积: 70.05 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: 2.0
• LOG S: -3.66
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4