(1S,9R)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 748456
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(NC(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)n(nc(c1)C)CCC(C)C
• Canonical SMILES: CC(CCn1nc(cc1NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)7-8-26-19(9-15(3)23-26)22-21(28)24-11-16-10-17(13-24)18-5-4-6-20(27)25(18)12-16/h4-6,9,14,16-17H,7-8,10-13H2,1-3H3,(H,22,28)/t16-,17+/m1/s1
• InChIKey: WFVVSPNYNJEDPK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1S,9R)-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• 别名: (1S)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carboxamide

理论计算性质

JChem

• Acid pKa: 13.227098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4966879
• LogD (pH = 7.4): 1.4972196
• Log P: 1.497227
• 摩尔折射率: 122.7964 cm^3
• 极化性: 41.011524 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.82
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4