N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 612738
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)CN1CCc2c(C1)cccc2)CCn1cccn1
• InChI: InChI=1S/C21H25N5O2/c1-16(7-12-26-10-4-9-22-26)23-21(27)19-15-28-20(24-19)14-25-11-8-17-5-2-3-6-18(17)13-25/h2-6,9-10,15-16H,7-8,11-14H2,1H3,(H,23,27)
• InChIKey: PKSIWPIKDQUIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(pyrazol-1-yl)butan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.367892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2280618
• LogD (pH = 7.4): 1.8427116
• Log P: 1.8603444
• 摩尔折射率: 118.439 cm^3
• 极化性: 40.598003 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.61
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7