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

• ChemBase编号: 549125
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(c1)C)CC)C(=O)NC1c2c(n(nc2)c2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H27N5O/c1-5-26-21(12-16(4)25-26)22(28)24-19-7-6-8-20-18(19)13-23-27(20)17-10-9-14(2)15(3)11-17/h9-13,19H,5-8H2,1-4H3,(H,24,28)
• InChIKey: MSQBIWAVDKVGAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.473426
• LogD (pH = 7.4): 3.47362
• Log P: 3.4736226
• 摩尔折射率: 123.4241 cm^3
• 极化性: 42.09125 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: -7.11
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3