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

• ChemBase编号: 594422
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c2c(cn1)C(NC(=O)c1c[nH]nc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C19H21N5O/c1-12-6-13(2)8-15(7-12)24-18-5-3-4-17(16(18)11-22-24)23-19(25)14-9-20-21-10-14/h6-11,17H,3-5H2,1-2H3,(H,20,21)(H,23,25)
• InChIKey: DXAVHLQNXNMFTB-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-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-4-carboxamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.003428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9415321
• LogD (pH = 7.4): 2.9311557
• Log P: 2.9417672
• 摩尔折射率: 98.9905 cm^3
• 极化性: 36.726906 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: 3.59
• LOG S: -5.99
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3