6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 655203
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: N1(c2c(CNC(=O)c3n[nH]c(=O)cc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N5O2/c26-18-8-7-17(23-24-18)20(27)22-12-15-6-3-10-21-19(15)25-11-9-14-4-1-2-5-16(14)13-25/h1-8,10H,9,11-13H2,(H,22,27)(H,24,26)
• InChIKey: DZCPDLAPSGFYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.69728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3909119
• LogD (pH = 7.4): 2.029421
• Log P: 2.0530937
• 摩尔折射率: 104.0712 cm^3
• 极化性: 38.10535 Å^3
• 极化表面积: 86.69 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: 1.64
• LOG S: -5.44
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4