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

• ChemBase编号: 600228
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C22H21N5O2/c1-26-14-16(13-24-26)5-8-21(28)27-11-9-17-6-7-19(12-18(17)15-27)25-22(29)20-4-2-3-10-23-20/h2-8,10,12-14H,9,11,15H2,1H3,(H,25,29)/b8-5+
• InChIKey: SIFCHMLRLGDAIX-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.674951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2287064
• LogD (pH = 7.4): 2.228777
• Log P: 2.2287803
• 摩尔折射率: 124.5057 cm^3
• 极化性: 41.563385 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.73
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4