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

• ChemBase编号: 563772
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCOC(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCCOC(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H34N4O2S/c1-4-24-18-7-6-16(21-8-5-11-26-15(2)3)14-17(18)19(22-24)20(25)23-9-12-27-13-10-23/h15-16,21H,4-14H2,1-3H3
• InChIKey: AQOOEDSFDXCDQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.35
• LOG S: -4.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.4524304
• LogD (pH = 7.4): -0.51396286
• Log P: 1.7446105
• 摩尔折射率: 124.2615 cm^3
• 极化性: 43.035957 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1