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

• ChemBase编号: 605998
• 分子式: C29H41N5O2
• 平均质量: 491.66814
• 单一同位素质量: 491.32602558
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCCCC1)N1CCOCC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H41N5O2/c1-32-26-10-9-24(30-21-29(12-5-2-6-13-29)34-15-17-36-18-16-34)19-25(26)27(31-32)28(35)33-14-11-22-7-3-4-8-23(22)20-33/h3-4,7-8,24,30H,2,5-6,9-21H2,1H3
• InChIKey: BLTVOBVYWBRNPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]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)cyclohexyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-{[1-(4-morpholinyl)cyclohexyl]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): -0.05466207
• LogD (pH = 7.4): 1.2118449
• Log P: 3.5278215
• 摩尔折射率: 154.9961 cm^3
• 极化性: 55.15007 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: 3.53
• LOG S: -4.88
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5