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

• ChemBase编号: 535414
• 分子式: C28H39N5O2
• 平均质量: 477.64156
• 单一同位素质量: 477.31037551
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCCC1)N1CCOCC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H39N5O2/c1-31-25-9-8-23(29-20-28(11-4-5-12-28)33-14-16-35-17-15-33)18-24(25)26(30-31)27(34)32-13-10-21-6-2-3-7-22(21)19-32/h2-3,6-7,23,29H,4-5,8-20H2,1H3
• InChIKey: YYSLVBBKCDBLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-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-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-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): -0.38712677
• LogD (pH = 7.4): 0.7714537
• Log P: 3.083253
• 摩尔折射率: 150.3951 cm^3
• 极化性: 53.30825 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: 2.97
• LOG S: -4.62
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5