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

• ChemBase编号: 760145
• 分子式: C29H31N5OS
• 平均质量: 497.65434
• 单一同位素质量: 497.22493164
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1scc(n1)c1ccccc1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H31N5OS/c1-33-26-12-11-23(30-15-13-27-31-25(19-36-27)21-8-3-2-4-9-21)17-24(26)28(32-33)29(35)34-16-14-20-7-5-6-10-22(20)18-34/h2-10,19,23,30H,11-18H2,1H3
• InChIKey: VILGWXZLHNQMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-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-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-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): 1.5713232
• LogD (pH = 7.4): 2.729936
• Log P: 4.7311587
• 摩尔折射率: 155.6103 cm^3
• 极化性: 56.056034 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -7.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6