N-(isoquinolin-5-ylmethyl)-N-methyl-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 503494
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)oc(cc1)Cn1nccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H18N4O2/c1-23(13-16-5-2-4-15-12-21-10-8-18(15)16)20(25)19-7-6-17(26-19)14-24-11-3-9-22-24/h2-12H,13-14H2,1H3
• InChIKey: UVGDMKPZSQLNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7904224
• LogD (pH = 7.4): 1.8984764
• Log P: 1.9000967
• 摩尔折射率: 109.6201 cm^3
• 极化性: 38.07561 Å^3

Provided by Chembridge

• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.99