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

• ChemBase编号: 552448
• 分子式: C28H29N5OS
• 平均质量: 483.62776
• 单一同位素质量: 483.20928157
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1scc(n1)c1ccccc1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H29N5OS/c1-32-25-12-11-22(29-16-26-30-24(18-35-26)20-8-3-2-4-9-20)15-23(25)27(31-32)28(34)33-14-13-19-7-5-6-10-21(19)17-33/h2-10,18,22,29H,11-17H2,1H3
• InChIKey: FGQREMHISJEJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-phenyl-1,3-thiazol-2-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-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[(4-phenyl-1,3-thiazol-2-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): 2.098737
• LogD (pH = 7.4): 3.8291187
• Log P: 4.4941463
• 摩尔折射率: 150.9109 cm^3
• 极化性: 54.295807 Å^3
• 极化表面积: 63.05 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: 4.05
• LOG S: -8.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5