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

• ChemBase编号: 532219
• 分子式: C19H27N5OS2
• 平均质量: 405.58058
• 单一同位素质量: 405.16570251
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1ncsc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cscn1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H27N5OS2/c1-3-24-17-5-4-15(22(2)11-14-12-27-13-20-14)10-16(17)18(21-24)19(25)23-6-8-26-9-7-23/h12-13,15H,3-11H2,1-2H3
• InChIKey: SISNXWLNHAXMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)-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: 0
• LogD (pH = 5.5): 0.094364665
• LogD (pH = 7.4): 1.5896577
• Log P: 1.806029
• 摩尔折射率: 123.7787 cm^3
• 极化性: 42.36434 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4