2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 781454
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(C(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)C)nc(cc1C)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C(n1nc(cc1C)C)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-5-25-9-6-17-18(22-13-21-17)20(25)7-10-24(11-8-20)19(27)16(4)26-15(3)12-14(2)23-26/h12-13,16H,5-11H2,1-4H3,(H,21,22)
• InChIKey: WFJSGNNXGVGJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5424335
• LogD (pH = 7.4): -0.05094717
• Log P: 0.44961882
• 摩尔折射率: 117.4789 cm^3
• 极化性: 40.3675 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.43
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3