N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 550190
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H18ClN5O/c1-4-22-10(2)11(8-19-22)16(23)18-9-13-15-12(17)6-5-7-14(15)21(3)20-13/h5-8H,4,9H2,1-3H3,(H,18,23)
• InChIKey: KIQRLSSVDQBHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.537475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8884716
• LogD (pH = 7.4): 1.8885182
• Log P: 1.8885192
• 摩尔折射率: 112.9611 cm^3
• 极化性: 34.732437 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4