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

• ChemBase编号: 701810
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c2c(cn1)C(NC(=O)c1[nH]nc(c1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C20H23N5O/c1-12-6-4-8-18(14(12)3)25-19-9-5-7-16(15(19)11-21-25)22-20(26)17-10-13(2)23-24-17/h4,6,8,10-11,16H,5,7,9H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: FCFVTSAZEMMYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.489513 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
• Acid pKa: 9.868533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.992871
• LogD (pH = 7.4): 2.9916973
• Log P: 2.9931386
• 摩尔折射率: 103.4595 cm^3

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.88