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

• ChemBase编号: 708695
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H22N4O3/c1-27(14-17-6-3-5-16-13-24-10-9-21(16)17)23(28)22-11-18(25-26-22)15-30-20-8-4-7-19(12-20)29-2/h3-13H,14-15H2,1-2H3,(H,25,26)
• InChIKey: GGBBFXWUXQRMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-5-[(3-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6771128
• LogD (pH = 7.4): 2.784184
• Log P: 2.7866817
• 摩尔折射率: 114.5676 cm^3
• 极化性: 44.48709 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.61
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6