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

• ChemBase编号: 436879
• 分子式: C24H31ClN4O
• 平均质量: 426.98214
• 单一同位素质量: 426.21863931
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(Cl)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)Cl)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31ClN4O/c1-2-12-29-22-11-10-20(26-17-18-8-7-9-19(25)15-18)16-21(22)23(27-29)24(30)28-13-5-3-4-6-14-28/h2,7-9,15,20,26H,1,3-6,10-14,16-17H2
• InChIKey: DFQYBRWSBXLYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(3-chlorophenyl)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-chlorophenyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-(3-chlorobenzyl)-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): 1.4642999
• LogD (pH = 7.4): 2.7315834
• Log P: 4.594979
• 摩尔折射率: 134.3996 cm^3
• 极化性: 46.882046 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.91
• LOG S: -6.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6