2-[1-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 834093
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCOCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCOCC1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-24-20-7-6-18(25-10-12-28-13-11-25)14-19(20)21(23-24)22(27)26-9-8-16-4-2-3-5-17(16)15-26/h2-5,18H,6-15H2,1H3
• InChIKey: PRJLMIBXBJICFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-methyl-5-(4-morpholinyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1299403
• LogD (pH = 7.4): 2.1178024
• Log P: 2.1691856
• 摩尔折射率: 121.3679 cm^3
• 极化性: 41.462627 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2