1-[1'-(1-methyl-1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 342121
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1nn(cc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccn(n1)C)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-3-15(25)24-9-5-13-16(20-12-19-13)18(24)6-10-23(11-7-18)17(26)14-4-8-22(2)21-14/h4,8,12H,3,5-7,9-11H2,1-2H3,(H,19,20)
• InChIKey: LSNSZOIPFGBCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-methyl-1H-pyrazole-3-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'-(1-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(1-methyl-1H-pyrazol-3-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): -0.76856107
• LogD (pH = 7.4): -0.32609913
• Log P: -0.31400478
• 摩尔折射率: 108.1929 cm^3
• 极化性: 36.36499 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.77
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2