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

• ChemBase编号: 364280
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCOCC1)c1ccccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H36N4O2/c1-33-27-12-11-25(31-21-30(14-17-36-18-15-30)24-9-3-2-4-10-24)19-26(27)28(32-33)29(35)34-16-13-22-7-5-6-8-23(22)20-34/h2-10,25,31H,11-21H2,1H3
• InChIKey: DEROCWOWPCMUSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7203134
• LogD (pH = 7.4): 1.438314
• Log P: 3.9382298
• 摩尔折射率: 154.7853 cm^3
• 极化性: 54.663033 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5