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

• ChemBase编号: 620654
• 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)NCc1c(OC)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1OC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H34N4O2/c1-3-14-29-22-13-12-20(26-18-19-10-6-7-11-23(19)31-2)17-21(22)24(27-29)25(30)28-15-8-4-5-9-16-28/h3,6-7,10-11,20,26H,1,4-5,8-9,12-18H2,2H3
• InChIKey: UYVRFWNDVVIMAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8310783
• LogD (pH = 7.4): 2.3522377
• Log P: 3.833263
• 摩尔折射率: 136.058 cm^3
• 极化性: 47.53891 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6