1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 648169
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1n[nH]c(c1)CC(C)C)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-4-8-27-9-5-19-20(23-15-22-19)21(27)6-10-26(11-7-21)14-18-13-17(24-25-18)12-16(2)3/h13,15-16H,4-12,14H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: DLPKVEDZIHVIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-isobutyl-1H-pyrazol-3-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: 12.9384365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.050562
• LogD (pH = 7.4): 1.5591468
• Log P: 2.3069167
• 摩尔折射率: 111.6954 cm^3
• 极化性: 42.60384 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.03
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6