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

• ChemBase编号: 393002
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1c2c(n(nc2)c2cc(cc(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H25N5O/c1-13-9-14(2)11-15(10-13)27-20-8-4-6-18(17(20)12-23-27)24-22(28)21-16-5-3-7-19(16)25-26-21/h9-12,18H,3-8H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: HQCVFEKDCGGWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.009493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.099312
• LogD (pH = 7.4): 4.099395
• Log P: 4.0993967
• 摩尔折射率: 111.5312 cm^3
• 极化性: 41.369682 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -7.51
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3