3-(azepane-1-carbonyl)-1-ethyl-5-[4-(piperidin-1-yl)piperidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 725652
• 分子式: C26H43N5O
• 平均质量: 441.65252
• 单一同位素质量: 441.34676102
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(N2CCCCC2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)N1CCCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H43N5O/c1-2-31-24-11-10-22(29-18-12-21(13-19-29)28-14-8-5-9-15-28)20-23(24)25(27-31)26(32)30-16-6-3-4-7-17-30/h21-22H,2-20H2,1H3
• InChIKey: HJNNHOGRFQQHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-5-[4-(piperidin-1-yl)piperidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-5-[4-(piperidin-1-yl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole
• 别名: 1'-[3-(1-azepanylcarbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6074035
• LogD (pH = 7.4): 0.36096552
• Log P: 3.1522396
• 摩尔折射率: 143.4559 cm^3
• 极化性: 50.393494 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.22
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3