N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 391679
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H16ClN5O/c1-25-17-4-2-3-14(20)18(17)16(24-25)11-21-19(26)13-7-5-12(6-8-13)15-9-10-22-23-15/h2-10H,11H2,1H3,(H,21,26)(H,22,23)
• InChIKey: ZMXDWQNPOMBXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.224121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2413976
• LogD (pH = 7.4): 3.2415476
• Log P: 3.2415495
• 摩尔折射率: 112.611 cm^3
• 极化性: 40.30313 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.15
• LOG S: -4.56
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4