3-(5-amino-1H-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: 459223
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCc1nc([nH]n1)N)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCc1n[nH]c(n1)N)nc[nH]2
• InChI: InChI=1S/C18H28N8O/c1-2-8-26-9-5-13-16(21-12-20-13)18(26)6-10-25(11-7-18)15(27)4-3-14-22-17(19)24-23-14/h12H,2-11H2,1H3,(H,20,21)(H3,19,22,23,24)
• InChIKey: PYVYARFPFAMGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-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-(5-amino-1H-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: 3-[3-oxo-3-(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)propyl]-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.595899
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.538846
• LogD (pH = 7.4): -0.91376674
• Log P: -0.59865147
• 摩尔折射率: 105.3327 cm^3
• 极化性: 38.96583 Å^3
• 极化表面积: 119.82 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: 3
• Log P: 0.06
• LOG S: -3.28
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 5