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

• ChemBase编号: 616044
• 分子式: C26H27N5OS
• 平均质量: 457.59048
• 单一同位素质量: 457.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H27N5OS/c1-30-22-11-10-19(27-15-24-28-21-8-4-5-9-23(21)33-24)14-20(22)25(29-30)26(32)31-13-12-17-6-2-3-7-18(17)16-31/h2-9,19,27H,10-16H2,1H3
• InChIKey: YGRGQDJXXFMZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-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): 1.476211
• LogD (pH = 7.4): 3.2103739
• Log P: 3.9425037
• 摩尔折射率: 142.009 cm^3
• 极化性: 50.86366 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.54
• LOG S: -6.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4