3-cyclopropyl-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 845629
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(n[nH]1)C1CC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H25N5O/c1-13-5-3-7-20(14(13)2)27-21-8-4-6-17(16(21)12-23-27)24-22(28)19-11-18(25-26-19)15-9-10-15/h3,5,7,11-12,15,17H,4,6,8-10H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: WZVBTBXMSFZRHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.708335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.772736
• LogD (pH = 7.4): 3.7708547
• Log P: 3.7729347
• 摩尔折射率: 110.8587 cm^3
• 极化性: 41.443497 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.09
• LOG S: -4.58
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4