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

• ChemBase编号: 782388
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H24N6O2/c29-20(14-5-6-14)28-10-7-17-19(24-13-23-17)22(28)8-11-27(12-9-22)21(30)18-15-3-1-2-4-16(15)25-26-18/h1-4,13-14H,5-12H2,(H,23,24)(H,25,26)
• InChIKey: DZRRHCRDZNUNLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.195624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20589522
• LogD (pH = 7.4): 0.6476901
• Log P: 0.66045743
• 摩尔折射率: 112.0769 cm^3
• 极化性: 43.173347 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.39
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2