4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-phenylpiperazin-2-one

• ChemBase编号: 439203
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(c2c(n(n1)CC=C)CCC(N1CC(=O)N(CC1)c1ccccc1)C2)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(C(=O)C1)c1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H35N5O2/c1-2-14-32-24-13-12-22(30-17-18-31(25(33)20-30)21-10-6-5-7-11-21)19-23(24)26(28-32)27(34)29-15-8-3-4-9-16-29/h2,5-7,10-11,22H,1,3-4,8-9,12-20H2
• InChIKey: FVSFXECAYFKECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]-1-phenylpiperazin-2-one
• 别名: 4-[1-allyl-3-(1-azepanylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53411
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7478313
• LogD (pH = 7.4): 3.2424095
• Log P: 3.2543354
• 摩尔折射率: 145.7857 cm^3
• 极化性: 51.01644 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.97
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5