1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 772227
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCn1cncn1
• InChI: InChI=1S/C19H25N7O2/c27-16(4-7-25-13-20-11-23-25)24-9-5-19(6-10-24)17-15(21-12-22-17)3-8-26(19)18(28)14-1-2-14/h11-14H,1-10H2,(H,21,22)
• InChIKey: AGOKMGYDDCCDCJ-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-1,2,4-triazol-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-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(1H-1,2,4-triazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7044978
• LogD (pH = 7.4): -1.2617985
• Log P: -1.2497013
• 摩尔折射率: 114.0391 cm^3
• 极化性: 38.741924 Å^3
• 极化表面积: 100.01 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.49
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4