2-chloro-N-[2-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase编号: 694857
• 分子式: C25H25ClN4O2
• 平均质量: 448.9446
• 单一同位素质量: 448.16660374
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H25ClN4O2/c1-29-23(20-7-3-5-9-22(20)28-29)25(32)30-13-12-16-10-11-18(14-17(16)15-30)27-24(31)19-6-2-4-8-21(19)26/h2,4,6,8,10-11,14H,3,5,7,9,12-13,15H2,1H3,(H,27,31)
• InChIKey: YABYMOWZQKPNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC传统名: 2-chloro-N-[2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• 别名: 2-chloro-N-{2-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.19789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.405486
• LogD (pH = 7.4): 4.405559
• Log P: 4.4055605
• 摩尔折射率: 139.0296 cm^3
• 极化性: 47.102436 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -7.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3