N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 599585
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-11-18(12(2)24(3)22-11)15-10-16(25(4)23-15)20(27)21-19-14-8-6-5-7-13(14)9-17(19)26/h5-8,10,17,19,26H,9H2,1-4H3,(H,21,27)/t17-,19-/m1/s1
• InChIKey: SXRXQHWRIGXCCW-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.39
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.62

JChem

• 摩尔折射率: 125.7777 cm^3
• 极化性: 39.790672 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.194861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3800579
• LogD (pH = 7.4): 1.3810713
• Log P: 1.3810843