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

• ChemBase编号: 347318
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C17H20ClN5O/c1-4-6-11-9-15(23(3)20-11)17(24)19-10-13-16-12(18)7-5-8-14(16)22(2)21-13/h5,7-9H,4,6,10H2,1-3H3,(H,19,24)
• InChIKey: PIEXAGGTFIWFIC-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-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2093935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5285308
• LogD (pH = 7.4): 2.5286243
• Log P: 2.5286257
• 摩尔折射率: 116.7597 cm^3
• 极化性: 36.570377 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.87
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5