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

• ChemBase编号: 584937
• 分子式: C25H33FN4O
• 平均质量: 424.5541232
• 单一同位素质量: 424.26383992
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1c(F)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccccc1F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H33FN4O/c1-2-15-30-23-12-11-20(27-14-13-19-9-5-6-10-22(19)26)18-21(23)24(28-30)25(31)29-16-7-3-4-8-17-29/h2,5-6,9-10,20,27H,1,3-4,7-8,11-18H2
• InChIKey: BZCWEQNHKLKBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[2-(2-fluorophenyl)ethyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[2-(2-fluorophenyl)ethyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[2-(2-fluorophenyl)ethyl]-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): 1.2325462
• LogD (pH = 7.4): 2.2256594
• Log P: 4.4222975
• 摩尔折射率: 134.5662 cm^3
• 极化性: 46.441116 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.26
• LOG S: -6.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7