1'-(1H-indazole-3-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 751592
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-2-10-27-11-7-17-19(23-14-22-17)21(27)8-12-26(13-9-21)20(28)18-15-5-3-4-6-16(15)24-25-18/h3-6,14H,2,7-13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: IXMDPYLNNBGBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1H-indazole-3-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1H-indazole-3-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1H-indazol-3-ylcarbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 10.200284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64676493
• LogD (pH = 7.4): 0.88737595
• Log P: 1.5330973
• 摩尔折射率: 109.6791 cm^3
• 极化性: 42.296932 Å^3
• 极化表面积: 80.91 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: 1.07
• LOG S: -2.87
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3