N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 770265
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C15H22N6O/c1-18-3-5-20-9-11(7-12(20)10-18)17-14(22)13-8-16-21-6-4-19(2)15(13)21/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,17,22)/t11-,12-/m0/s1
• InChIKey: GMVIFKZIGWUXKF-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.344679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9528956
• LogD (pH = 7.4): -1.2305036
• Log P: 0.03339112
• 摩尔折射率: 94.9324 cm^3
• 极化性: 31.930975 Å^3
• 极化表面积: 57.81 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: 1
• Log P: -1.2
• LOG S: -1.68
• 极化表面积: 57.81 Å^2
• 可自由旋转的化学键: 2