N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 447864
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc(n[nH]1)c1oc(cc1)C)C2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H19N5O4/c1-9-3-4-14(26-9)11-6-12(20-19-11)16(24)18-10-5-13-17(25)21(2)8-15(23)22(13)7-10/h3-4,6,10,13H,5,7-8H2,1-2H3,(H,18,24)(H,19,20)/t10-,13-/m0/s1
• InChIKey: AKYIADQNSQKBRM-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2102242
• LogD (pH = 7.4): -1.2310593
• Log P: -1.2099502
• 摩尔折射率: 91.6461 cm^3
• 极化性: 35.342167 Å^3
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.54
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 3