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

• ChemBase编号: 653890
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cc(F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H31FN4O/c1-27-21-10-9-19(25-12-11-17-7-6-8-18(24)15-17)16-20(21)22(26-27)23(29)28-13-4-2-3-5-14-28/h6-8,15,19,25H,2-5,9-14,16H2,1H3
• InChIKey: BFNWVHPXHGZOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[2-(3-fluorophenyl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[2-(3-fluorophenyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-[2-(3-fluorophenyl)ethyl]-1-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: 1
• LogD (pH = 5.5): 0.4885137
• LogD (pH = 7.4): 1.3799176
• Log P: 3.6910477
• 摩尔折射率: 125.4035 cm^3
• 极化性: 42.92531 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5