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

• ChemBase编号: 527311
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCN1CCOCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCN1CCOCC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H35N5O2/c1-28-23-8-7-21(26-10-4-11-29-13-15-32-16-14-29)17-22(23)24(27-28)25(31)30-12-9-19-5-2-3-6-20(19)18-30/h2-3,5-6,21,26H,4,7-18H2,1H3
• InChIKey: QGIYIDJRLGYHBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.78
• LOG S: -3.6
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 138.9577 cm^3
• 极化性: 48.512203 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9237796
• LogD (pH = 7.4): -0.53416514
• Log P: 1.864742