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

• ChemBase编号: 331717
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H33N5OS/c1-2-31-23-13-12-20(27-17-24-28-22(18-33-24)19-10-6-5-7-11-19)16-21(23)25(29-31)26(32)30-14-8-3-4-9-15-30/h5-7,10-11,18,20,27H,2-4,8-9,12-17H2,1H3
• InChIKey: NUDYEAJGXFKKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9873474
• LogD (pH = 7.4): 3.7176242
• Log P: 4.3815274
• 摩尔折射率: 144.4803 cm^3
• 极化性: 52.066975 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5