N-(isoquinolin-5-ylmethyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 591590
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H20N4O2/c1-26(14-17-7-3-6-16-13-23-10-9-19(16)17)22(27)21-12-20(24-25-21)15-5-4-8-18(11-15)28-2/h3-13H,14H2,1-2H3,(H,24,25)
• InChIKey: JJXNJKNBVWMUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-5-(3-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.330705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.757469
• LogD (pH = 7.4): 2.8605459
• Log P: 2.8671052
• 摩尔折射率: 108.628 cm^3
• 极化性: 43.370285 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5