1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 524030
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCn1nccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCn1cccn1
• InChI: InChI=1S/C20H26N6O2/c27-17(5-10-25-9-1-8-23-25)24-12-6-20(7-13-24)18-16(21-14-22-18)4-11-26(20)19(28)15-2-3-15/h1,8-9,14-15H,2-7,10-13H2,(H,21,22)
• InChIKey: VPERQMFEZGBWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0178701
• LogD (pH = 7.4): -0.57527757
• Log P: -0.5631816
• 摩尔折射率: 114.865 cm^3
• 极化性: 39.59226 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.36
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4