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

• ChemBase编号: 734400
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H34N4O2/c1-3-13-29-23-12-11-20(26-18-19-9-8-10-21(16-19)31-2)17-22(23)24(27-29)25(30)28-14-6-4-5-7-15-28/h3,8-10,16,20,26H,1,4-7,11-15,17-18H2,2H3
• InChIKey: QPUCXAGSJAJCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69850916
• LogD (pH = 7.4): 1.9525567
• Log P: 3.833263
• 摩尔折射率: 136.058 cm^3
• 极化性: 47.5387 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.24
• 极化表面积: 59.39 Å^2