3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 526721
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1n[nH]c(c1C)C)nc[nH]2
• InChI: InChI=1S/C21H30N6O2/c1-4-18(28)27-10-7-17-20(23-13-22-17)21(27)8-11-26(12-9-21)19(29)6-5-16-14(2)15(3)24-25-16/h13H,4-12H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: IPGRWEQDWWFCGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2666924
• LogD (pH = 7.4): 0.1760042
• Log P: 0.18810156
• 摩尔折射率: 111.7684 cm^3
• 极化性: 41.99354 Å^3
• 极化表面积: 97.98 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: 2
• Log P: 1.22
• LOG S: -3.15
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4