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

• ChemBase编号: 377039
• 分子式: C23H39N5O2S
• 平均质量: 449.65306
• 单一同位素质量: 449.28244651
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H39N5O2S/c1-4-7-28-20-6-5-18(24-17-23(2,3)27-8-12-30-13-9-27)16-19(20)21(25-28)22(29)26-10-14-31-15-11-26/h18,24H,4-17H2,1-3H3
• InChIKey: YORJYEBRGHNDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-methyl-2-(4-morpholinyl)propyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3259743
• LogD (pH = 7.4): -0.25674382
• Log P: 1.9780614
• 摩尔折射率: 139.8598 cm^3
• 极化性: 49.35704 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.65
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5