N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 830974
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nn(c2c1cc(C)cc2)C)C(C)C
• InChI: InChI=1S/C19H25N5O/c1-6-24-18(10-15(22-24)12(2)3)19(25)20-11-16-14-9-13(4)7-8-17(14)23(5)21-16/h7-10,12H,6,11H2,1-5H3,(H,20,25)
• InChIKey: YNWRVYMYZNRUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.212384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8931503
• LogD (pH = 7.4): 2.8932269
• Log P: 2.893228
• 摩尔折射率: 121.7182 cm^3
• 极化性: 38.29152 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.01
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5