N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 453072
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C)C(C)C
• InChI: InChI=1S/C17H29N5O/c1-5-22-16(9-15(19-22)12(2)3)17(23)18-13-8-14-11-20(4)6-7-21(14)10-13/h9,12-14H,5-8,10-11H2,1-4H3,(H,18,23)/t13-,14-/m0/s1
• InChIKey: FJSKSAOHUAPDIW-KBPBESRZSA-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-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.502083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.954478
• LogD (pH = 7.4): -0.22196114
• Log P: 1.0008566
• 摩尔折射率: 103.6615 cm^3
• 极化性: 35.35242 Å^3
• 极化表面积: 53.4 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: 1
• Log P: -0.13
• LOG S: -2.73
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4