N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 650882
• 分子式: C24H31N5O2S2
• 平均质量: 485.66524
• 单一同位素质量: 485.19191726
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(Cc1nc(sc1)c1sccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1csc(n1)c1cccs1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H31N5O2S2/c1-3-8-29-20-7-6-18(14-19(20)22(26-29)24(30)28-9-11-31-12-10-28)27(2)15-17-16-33-23(25-17)21-5-4-13-32-21/h4-5,13,16,18H,3,6-12,14-15H2,1-2H3
• InChIKey: BSRARCDIQBLFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-methyl-3-(4-morpholinylcarbonyl)-1-propyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-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: 0
• LogD (pH = 5.5): 1.5162393
• LogD (pH = 7.4): 3.1710844
• Log P: 3.5508106
• 摩尔折射率: 154.0086 cm^3
• 极化性: 50.78849 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 3.15
• LOG S: -4.86
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5