2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 772402
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1nc(cc1N)C)nc[nH]2
• InChI: InChI=1S/C19H29N7O/c1-3-7-25-8-4-15-18(22-13-21-15)19(25)5-9-24(10-6-19)17(27)12-26-16(20)11-14(2)23-26/h11,13H,3-10,12,20H2,1-2H3,(H,21,22)
• InChIKey: RVVIEKHJTNRCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 3-methyl-1-[2-oxo-2-(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8327062
• LogD (pH = 7.4): -1.2602683
• Log P: -0.5358193
• 摩尔折射率: 116.313 cm^3
• 极化性: 39.749725 Å^3
• 极化表面积: 96.07 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: 0.9
• LOG S: -2.68
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 4