4-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}adamantan-1-ol

• ChemBase编号: 750411
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: c1(c2c(n(n1)CC)CCC(NC1C3CC4(CC1CC(C3)C4)O)C2)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1C2CC3CC1CC(C2)(C3)O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H40N4O2/c1-2-30-22-8-7-20(27-23-18-11-17-12-19(23)16-26(32,14-17)15-18)13-21(22)24(28-30)25(31)29-9-5-3-4-6-10-29/h17-20,23,27,32H,2-16H2,1H3
• InChIKey: BTQXNCKVXWDLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}adamantan-1-ol
• IUPAC传统名: 4-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-yl]amino}adamantan-1-ol
• 别名: 4-{[3-(1-azepanylcarbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-adamantanol

理论计算性质

JChem

• Acid pKa: 14.750322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4703299
• LogD (pH = 7.4): 0.1695577
• Log P: 2.7526147
• 摩尔折射率: 137.7004 cm^3
• 极化性: 48.760334 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.5
• LOG S: -5.45
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3