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

• ChemBase编号: 764495
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCc1n(cnn1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCc1nncn1C)nc[nH]2
• InChI: InChI=1S/C19H29N7O/c1-3-9-26-10-6-15-18(21-13-20-15)19(26)7-11-25(12-8-19)17(27)5-4-16-23-22-14-24(16)2/h13-14H,3-12H2,1-2H3,(H,20,21)
• InChIKey: PURPLIGTLOHUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0149288
• LogD (pH = 7.4): -1.4648726
• Log P: -0.74071604
• 摩尔折射率: 106.1815 cm^3
• 极化性: 39.586227 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.28
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5