N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]isoquinoline-1-carboxamide

• ChemBase编号: 625801
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1nccc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O/c1-3-6-14-11-15(21-20-14)12-22(2)18(23)17-16-8-5-4-7-13(16)9-10-19-17/h4-5,7-11H,3,6,12H2,1-2H3,(H,20,21)
• InChIKey: ZSZFBURIHOSUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]isoquinoline-1-carboxamide
• IUPAC传统名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]isoquinoline-1-carboxamide
• 别名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]isoquinoline-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.399917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7054949
• LogD (pH = 7.4): 2.705672
• Log P: 2.7056742
• 摩尔折射率: 90.9036 cm^3
• 极化性: 35.31804 Å^3
• 极化表面积: 61.88 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: 2.18
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5