1-ethyl-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: 387384
• 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)NCc1nc(cs1)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H29N5O2S/c1-2-29-21-9-8-18(14-19(21)23(27-29)24(30)28-10-12-31-13-11-28)25-15-22-26-20(16-32-22)17-6-4-3-5-7-17/h3-7,16,18,25H,2,8-15H2,1H3
• InChIKey: VMSMPKDZFDLEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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-ethyl-3-(morpholine-4-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-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): 0.47394088
• LogD (pH = 7.4): 2.2042153
• Log P: 2.868092
• 摩尔折射率: 136.8118 cm^3
• 极化性: 49.074245 Å^3
• 极化表面积: 72.28 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: 2.27
• LOG S: -5.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5