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

• ChemBase编号: 384708
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(n(nc1)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cnn(c1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H28N6O/c1-14-16(11-23-24(14)2)12-25-9-6-20(7-10-25)18-17(21-13-22-18)5-8-26(20)19(27)15-3-4-15/h11,13,15H,3-10,12H2,1-2H3,(H,21,22)
• InChIKey: IVHRFZMBAQIDDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4544654
• LogD (pH = 7.4): -0.48130232
• Log P: 0.22237095
• 摩尔折射率: 116.1578 cm^3
• 极化性: 39.716095 Å^3
• 极化表面积: 70.05 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: 1
• Log P: -0.21
• LOG S: -3.02
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3