N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 411006
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1n(c2c(c1CNC(=O)c1cc(n[nH]1)c1cc(OC)ccc1)cc(cc2)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H21N5O2/c1-13-7-8-20-16(9-13)19(25-26(20)2)12-22-21(27)18-11-17(23-24-18)14-5-4-6-15(10-14)28-3/h4-11H,12H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: PFPNSJYHPUQIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.354811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9131732
• LogD (pH = 7.4): 2.908581
• Log P: 2.913256
• 摩尔折射率: 119.1881 cm^3
• 极化性: 42.727757 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5