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

• ChemBase编号: 379698
• 分子式: C25H36N4O4S
• 平均质量: 488.64274
• 单一同位素质量: 488.24572665
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(c(c(c1)OC)OC)OC)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cc(OC)c(c(c1)OC)OC)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H36N4O4S/c1-5-8-29-20-7-6-18(15-19(20)23(27-29)25(30)28-9-11-34-12-10-28)26-16-17-13-21(31-2)24(33-4)22(14-17)32-3/h13-14,18,26H,5-12,15-16H2,1-4H3
• InChIKey: XOHRMGVFCQNKCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34825906
• LogD (pH = 7.4): 1.0474648
• Log P: 2.732225
• 摩尔折射率: 147.7114 cm^3
• 极化性: 52.135902 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.6
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4