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

• ChemBase编号: 502243
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-3-26-20-11-9-17(23-15-18-10-8-16(2)28-18)14-19(20)21(24-26)22(27)25-12-6-4-5-7-13-25/h8,10,17,23H,3-7,9,11-15H2,1-2H3
• InChIKey: WAEZWGLILFVCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23409563
• LogD (pH = 7.4): 1.9559005
• Log P: 2.8763003
• 摩尔折射率: 122.7213 cm^3
• 极化性: 41.975685 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 2.63
• LOG S: -5.02
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4