N-{2-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 330928
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)/C=C/c4nc[nH]c4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C25H24N4O2/c30-23(9-8-22-15-26-17-27-22)29-13-10-18-6-7-21(14-19(18)16-29)28-24(31)25(11-12-25)20-4-2-1-3-5-20/h1-9,14-15,17H,10-13,16H2,(H,26,27)(H,28,31)/b9-8+
• InChIKey: QROKPTIGNPVXTM-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{2-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7970905
• LogD (pH = 7.4): 3.3441033
• Log P: 3.3633733
• 摩尔折射率: 121.9636 cm^3
• 极化性: 45.51997 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.48
• LOG S: -6.34
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5