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

• ChemBase编号: 529835
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H29N5O2S/c1-2-29-21-9-8-18(14-20(21)23(26-29)24(30)28-10-12-32-13-11-28)25-16-19-15-22(31-27-19)17-6-4-3-5-7-17/h3-7,15,18,25H,2,8-14,16H2,1H3
• InChIKey: BDBAQEIXBXAJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[(5-phenyl-3-isoxazolyl)methyl]-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): 0.26263255
• LogD (pH = 7.4): 1.9956019
• Log P: 2.6959603
• 摩尔折射率: 139.7313 cm^3
• 极化性: 49.65639 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -6.11
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5