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

• ChemBase编号: 716486
• 分子式: C21H25N5OS2
• 平均质量: 427.5861
• 单一同位素质量: 427.15005245
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C)N1CCSCC1
• InChI: InChI=1S/C21H25N5OS2/c1-25-17-7-6-14(22-13-19-23-16-4-2-3-5-18(16)29-19)12-15(17)20(24-25)21(27)26-8-10-28-11-9-26/h2-5,14,22H,6-13H2,1H3
• InChIKey: TXOCTSRVDCIUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(4-thiomorpholinylcarbonyl)-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): 0.07297195
• LogD (pH = 7.4): 1.8071357
• Log P: 2.539301
• 摩尔折射率: 129.4469 cm^3
• 极化性: 46.176178 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: 1.97
• LOG S: -5.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4