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

• ChemBase编号: 351663
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(N1CCOCC1)(C)C)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H37N5O2/c1-26(2,31-12-14-33-15-13-31)18-27-21-8-9-23-22(16-21)24(28-29(23)3)25(32)30-11-10-19-6-4-5-7-20(19)17-30/h4-7,21,27H,8-18H2,1-3H3
• InChIKey: AJCJMSPQJYGPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80230975
• LogD (pH = 7.4): 0.26560324
• Log P: 2.501934
• 摩尔折射率: 143.1493 cm^3
• 极化性: 50.353558 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5