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

• ChemBase编号: 744200
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c2c(cn1)C(NC(=O)c1n(nc(c1)CC)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C)C
• InChI: InChI=1S/C22H27N5O/c1-5-16-12-21(26(4)25-16)22(28)24-18-9-7-11-20-17(18)13-23-27(20)19-10-6-8-14(2)15(19)3/h6,8,10,12-13,18H,5,7,9,11H2,1-4H3,(H,24,28)
• InChIKey: SGJMISOKPTWCGI-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-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8171732
• LogD (pH = 7.4): 3.817348
• Log P: 3.8173504
• 摩尔折射率: 123.3024 cm^3
• 极化性: 42.09239 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3