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

• ChemBase编号: 473502
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)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)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C19H24FN5O2/c1-24-5-6-25-10-14(8-16(25)11-24)21-19(26)18-9-15(22-23-18)12-27-17-4-2-3-13(20)7-17/h2-4,7,9,14,16H,5-6,8,10-12H2,1H3,(H,21,26)(H,22,23)/t14-,16-/m0/s1
• InChIKey: ICZKEJQUZWQSGM-HOCLYGCPSA-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]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.120531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6790409
• LogD (pH = 7.4): 0.062113546
• Log P: 0.9145464
• 摩尔折射率: 100.8242 cm^3
• 极化性: 38.114166 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.8
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 5