1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 492668
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cccs1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4OS/c1-26-21-9-8-18(24-14-19-7-4-12-29-19)13-20(21)22(25-26)23(28)27-11-10-16-5-2-3-6-17(16)15-27/h2-7,12,18,24H,8-11,13-15H2,1H3
• InChIKey: XATQGKDYZLZIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57656777
• LogD (pH = 7.4): 2.0017753
• Log P: 3.6419926
• 摩尔折射率: 128.5012 cm^3
• 极化性: 44.215622 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4