2-{1-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 838240
• 分子式: C27H33N5OS
• 平均质量: 475.64882
• 单一同位素质量: 475.2405817
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2sccc2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)Cc1cccs1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H33N5OS/c1-29-25-9-8-22(31-14-12-30(13-15-31)19-23-7-4-16-34-23)17-24(25)26(28-29)27(33)32-11-10-20-5-2-3-6-21(20)18-32/h2-7,16,22H,8-15,17-19H2,1H3
• InChIKey: OKSKTLAFPOHQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({1-methyl-5-[4-(2-thienylmethyl)-1-piperazinyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3712271
• LogD (pH = 7.4): 3.1391697
• Log P: 3.8721602
• 摩尔折射率: 149.846 cm^3
• 极化性: 52.37982 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.54
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4