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

• ChemBase编号: 404424
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c2c(cn1)C(NC(=O)c1[nH]nc(c1)CC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H25N5O/c1-4-15-11-18(25-24-15)21(27)23-17-8-6-10-20-16(17)12-22-26(20)19-9-5-7-13(2)14(19)3/h5,7,9,11-12,17H,4,6,8,10H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: VVNASWOKDDNZQA-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-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-ethyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.805793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.693441
• LogD (pH = 7.4): 3.6920106
• Log P: 3.6936743
• 摩尔折射率: 108.0864 cm^3
• 极化性: 40.331177 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: 3.03
• LOG S: -4.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4