N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 632299
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H18N4O/c1-25(14-18-4-2-3-17-13-22-11-9-19(17)18)21(26)16-7-5-15(6-8-16)20-10-12-23-24-20/h2-13H,14H2,1H3,(H,23,24)
• InChIKey: VROPHILXBBPAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9950683
• LogD (pH = 7.4): 3.1031547
• Log P: 3.1047754
• 摩尔折射率: 102.2873 cm^3
• 极化性: 40.880493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4