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

• ChemBase编号: 619348
• 分子式: C22H37N5O2S
• 平均质量: 435.62648
• 单一同位素质量: 435.26679645
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H37N5O2S/c1-4-27-19-6-5-17(23-16-22(2,3)26-7-11-29-12-8-26)15-18(19)20(24-27)21(28)25-9-13-30-14-10-25/h17,23H,4-16H2,1-3H3
• InChIKey: UIRFBEHGNQSLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-methyl-2-(4-morpholinyl)propyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8485122
• LogD (pH = 7.4): -0.77938265
• Log P: 1.4555391
• 摩尔折射率: 135.3358 cm^3
• 极化性: 47.517826 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.25
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5