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

• ChemBase编号: 772006
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cscc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cscc1)C)N1CCSCC1
• InChI: InChI=1S/C18H24N4OS2/c1-21-16-3-2-14(19-11-13-4-7-25-12-13)10-15(16)17(20-21)18(23)22-5-8-24-9-6-22/h4,7,12,14,19H,2-3,5-6,8-11H2,1H3
• InChIKey: YERLLKBMAHJDNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9923565
• LogD (pH = 7.4): 0.36290208
• Log P: 2.1063504
• 摩尔折射率: 116.155 cm^3
• 极化性: 39.546307 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4