3-(azepane-1-carbonyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 405951
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC(=C)C)CC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H36N4O/c1-5-13-27-21-12-11-19(25(6-2)17-18(3)4)16-20(21)22(24-27)23(28)26-14-9-7-8-10-15-26/h5,19H,1,3,6-17H2,2,4H3
• InChIKey: TULRXUNCBNJEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-ethyl-N-(2-methyl-2-propen-1-yl)-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: 0
• LogD (pH = 5.5): 0.7419479
• LogD (pH = 7.4): 2.29638
• Log P: 3.9809282
• 摩尔折射率: 128.4702 cm^3
• 极化性: 44.40082 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6