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

• ChemBase编号: 583156
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)CCn1nc(cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)CCn1ccc(n1)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)14-26-9-5-18-20(23-15-22-18)21(26)7-12-25(13-8-21)19(28)6-11-27-10-4-17(3)24-27/h4,10,15-16H,5-9,11-14H2,1-3H3,(H,22,23)
• InChIKey: CZVKEOUIXAKGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• IUPAC传统名: 1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 5-isobutyl-1'-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.74

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.749209
• LogD (pH = 7.4): -0.17894751
• Log P: 0.8058012
• 摩尔折射率: 121.5303 cm^3
• 极化性: 42.285923 Å^3
• 极化表面积: 70.05 Å^2