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

• ChemBase编号: 666303
• 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)c1cn(nc1)CC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H25N5O/c1-4-25-13-16(11-22-25)21(27)24-18-8-6-10-20-17(18)12-23-26(20)19-9-5-7-14(2)15(19)3/h5,7,9,11-13,18H,4,6,8,10H2,1-3H3,(H,24,27)
• InChIKey: BQYFIAVBDDOJIP-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]-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-ethylpyrazole-4-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.402016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4221578
• LogD (pH = 7.4): 3.4222496
• Log P: 3.4222512
• 摩尔折射率: 118.9551 cm^3
• 极化性: 40.329227 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: 3.78
• LOG S: -6.46
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3