N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 841593
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CCC3
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C23H27N5O3/c1-2-7-18-17(13-24-28(18)16-8-4-3-5-9-16)21(29)25-15-12-20-23(31)26-11-6-10-19(26)22(30)27(20)14-15/h3-5,8-9,13,15,19-20H,2,6-7,10-12,14H2,1H3,(H,25,29)/t15-,19-,20-/m0/s1
• InChIKey: GQXIJIPRAOPMJW-YSSFQJQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• 别名: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.710679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1431885
• LogD (pH = 7.4): 1.1432053
• Log P: 1.1432056
• 摩尔折射率: 115.6991 cm^3
• 极化性: 44.355007 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 2.38
• LOG S: -3.31
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3