N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 598615
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nc(c1)C)C)C(=O)NC1c2c(n(nc2)c2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25N5O/c1-13-8-9-16(10-14(13)2)26-19-7-5-6-18(17(19)12-22-26)23-21(27)20-11-15(3)24-25(20)4/h8-12,18H,5-7H2,1-4H3,(H,23,27)
• InChIKey: YLYBCGXZHNGCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.436338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1166103
• LogD (pH = 7.4): 3.116812
• Log P: 3.1168146
• 摩尔折射率: 118.6755 cm^3
• 极化性: 40.249172 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.52
• LOG S: -6.91
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3