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

• ChemBase编号: 650965
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H34N4O/c1-3-15-29-23-14-13-21(27(2)19-20-11-7-6-8-12-20)18-22(23)24(26-29)25(30)28-16-9-4-5-10-17-28/h3,6-8,11-12,21H,1,4-5,9-10,13-19H2,2H3
• InChIKey: SITXGCPYXPUUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-benzyl-N-methyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-benzyl-N-methyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-benzyl-N-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: 0
• LogD (pH = 5.5): 1.0778912
• LogD (pH = 7.4): 2.5565307
• Log P: 4.3739824
• 摩尔折射率: 134.8895 cm^3
• 极化性: 46.87302 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6