1-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 412282
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N4O2S/c1-3-24-18-7-5-15(21-13-16-6-4-14(2)26-16)12-17(18)19(22-24)20(25)23-8-10-27-11-9-23/h4,6,15,21H,3,5,7-13H2,1-2H3
• InChIKey: HSXGRYDWRTXMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[(5-methyl-2-furyl)methyl]-3-(4-thiomorpholinylcarbonyl)-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): -0.69967127
• LogD (pH = 7.4): 1.0221353
• Log P: 1.9425243
• 摩尔折射率: 121.3384 cm^3
• 极化性: 41.364418 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.78
• LOG S: -4.96
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4