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

• ChemBase编号: 677929
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(n(nc1)CCC)C)CC2
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C21H32N6O/c1-4-9-27-16(3)17(13-24-27)14-25-11-7-21(8-12-25)20-18(22-15-23-20)6-10-26(21)19(28)5-2/h13,15H,4-12,14H2,1-3H3,(H,22,23)
• InChIKey: NLGKYHWDXYHXMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3499975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6328883
• LogD (pH = 7.4): 0.34018043
• Log P: 1.0224409
• 摩尔折射率: 122.6581 cm^3
• 极化性: 42.280186 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.87
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5