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

• ChemBase编号: 516138
• 分子式: C21H36N4O2S
• 平均质量: 408.60114
• 单一同位素质量: 408.25589741
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCCOC(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCCOC(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H36N4O2S/c1-4-9-25-19-7-6-17(22-8-5-12-27-16(2)3)15-18(19)20(23-25)21(26)24-10-13-28-14-11-24/h16-17,22H,4-15H2,1-3H3
• InChIKey: LTHYRGOMOXQRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(propan-2-yloxy)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(3-isopropoxypropyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-isopropoxypropyl)-1-propyl-3-(4-thiomorpholinylcarbonyl)-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): -0.9298948
• LogD (pH = 7.4): 0.008679175
• Log P: 2.267133
• 摩尔折射率: 128.7855 cm^3
• 极化性: 44.87506 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6