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

• ChemBase编号: 641317
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCn1ncc(c1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCn1ncc(c1)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-3-8-25-9-4-17-19(22-15-21-17)20(25)6-11-24(12-7-20)18(27)5-10-26-14-16(2)13-23-26/h13-15H,3-12H2,1-2H3,(H,21,22)
• InChIKey: CSJHPTMFSZDUDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.4512823
• LogD (pH = 7.4): 0.09872373
• Log P: 0.8228796
• 摩尔折射率: 117.5084 cm^3
• 极化性: 40.44882 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
• Acid pKa: 12.955415
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4