1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 858369
• 分子式: C26H33N5O2S
• 平均质量: 479.63752
• 单一同位素质量: 479.23549632
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H33N5O2S/c1-18(2)16-31-23-9-8-20(14-21(23)25(29-31)26(32)30-10-12-33-13-11-30)27-15-24-28-22(17-34-24)19-6-4-3-5-7-19/h3-7,17-18,20,27H,8-16H2,1-2H3
• InChIKey: RLBCISXMIVVNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-3-(4-morpholinylcarbonyl)-N-[(4-phenyl-1,3-thiazol-2-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: 1
• LogD (pH = 5.5): 1.3616414
• LogD (pH = 7.4): 3.0918982
• Log P: 3.7555873
• 摩尔折射率: 145.8074 cm^3
• 极化性: 52.756283 Å^3
• 极化表面积: 72.28 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: 3.2
• LOG S: -5.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6