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

• ChemBase编号: 390680
• 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)NCCc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2S/c1-2-24-18-6-5-15(21-8-7-16-4-3-13-27-16)14-17(18)19(22-24)20(25)23-9-11-26-12-10-23/h3-4,13,15,21H,2,5-12,14H2,1H3
• InChIKey: GWEVLDJSFRKSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(morpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(morpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(4-morpholinylcarbonyl)-N-[2-(2-thienyl)ethyl]-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: 1
• LogD (pH = 5.5): -0.89867663
• LogD (pH = 7.4): -0.014099351
• Log P: 2.3045998
• 摩尔折射率: 119.2675 cm^3
• 极化性: 40.79142 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5