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

• ChemBase编号: 581905
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31FN4O/c1-2-13-29-22-12-11-19(26-17-18-9-5-6-10-21(18)25)16-20(22)23(27-29)24(30)28-14-7-3-4-8-15-28/h2,5-6,9-10,19,26H,1,3-4,7-8,11-17H2
• InChIKey: XZWFLQWJNGPCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(2-fluorophenyl)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-fluorophenyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-(2-fluorobenzyl)-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: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1972712
• LogD (pH = 7.4): 2.7868886
• Log P: 4.1336365
• 摩尔折射率: 129.8112 cm^3
• 极化性: 44.673008 Å^3
• 极化表面积: 50.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.64
• 极化表面积: 50.16 Å^2