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

• ChemBase编号: 770954
• 分子式: C18H25ClN6O
• 平均质量: 376.8837
• 单一同位素质量: 376.17783713
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CCn1ncc(c1)Cl)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CCn1ncc(c1)Cl)nc[nH]2
• InChI: InChI=1S/C18H25ClN6O/c1-2-24-7-3-15-17(21-13-20-15)18(24)5-9-23(10-6-18)16(26)4-8-25-12-14(19)11-22-25/h11-13H,2-10H2,1H3,(H,20,21)
• InChIKey: MEOFBGZPHSPDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5987321
• LogD (pH = 7.4): -0.10955643
• Log P: 0.39098048
• 摩尔折射率: 112.748 cm^3
• 极化性: 38.77402 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: 1.64
• LOG S: -3.35
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4