N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 669468
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c2c1COCC2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-13(10-23-8-6-14-4-2-3-5-15(14)11-23)20-19(24)18-16-12-25-9-7-17(16)21-22-18/h2-5,13H,6-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: UJUQJTQCGOPZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.664105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61512536
• LogD (pH = 7.4): 1.0743991
• Log P: 1.3150654
• 摩尔折射率: 98.5732 cm^3
• 极化性: 36.74572 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.24
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4