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

• ChemBase编号: 679989
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H25N7O/c1-12-9-14(18)24(21-12)10-15(25)23-7-4-17(5-8-23)16-13(19-11-20-16)3-6-22(17)2/h9,11H,3-8,10,18H2,1-2H3,(H,19,20)
• InChIKey: JWDYNTARKSQIPC-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-methyl-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-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 3-methyl-1-[2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.195203
• LogD (pH = 7.4): -1.7666287
• Log P: -1.4151497
• 摩尔折射率: 107.0404 cm^3
• 极化性: 36.07657 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.88
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 2