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

• ChemBase编号: 795261
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)CC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C21H30N6O2/c1-4-9-27-15(3)16(13-24-27)20(29)25-11-7-21(8-12-25)19-17(22-14-23-19)6-10-26(21)18(28)5-2/h13-14H,4-12H2,1-3H3,(H,22,23)
• InChIKey: JNVVEAGTISQJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-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-propylpyrazole-4-carbonyl)-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)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07556229
• LogD (pH = 7.4): 0.3669417
• Log P: 0.37903658
• 摩尔折射率: 122.9872 cm^3
• 极化性: 41.786163 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: 0.58
• LOG S: -2.6
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4