1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 764824
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1c[nH]nc1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C23H30N6/c1-2-11-29-12-8-20-22(25-17-24-20)23(29)9-13-28(14-10-23)16-19-15-26-27-21(19)18-6-4-3-5-7-18/h3-7,15,17H,2,8-14,16H2,1H3,(H,24,25)(H,26,27)
• InChIKey: OWSRVTYUMJTLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.942505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9087076
• LogD (pH = 7.4): 1.7976215
• Log P: 2.8048491
• 摩尔折射率: 118.1585 cm^3
• 极化性: 46.305183 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.2
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5