N-[(3,4-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 461923
• 分子式: C22H28F2N4O2
• 平均质量: 418.4801264
• 单一同位素质量: 418.2180326
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(c(cc1)F)F)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc(c(c1)F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H28F2N4O2/c1-2-7-28-20-6-4-16(25-14-15-3-5-18(23)19(24)12-15)13-17(20)21(26-28)22(29)27-8-10-30-11-9-27/h3,5,12,16,25H,2,4,6-11,13-14H2,1H3
• InChIKey: HKKQMUZSIMOYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,4-difluorobenzyl)-3-(4-morpholinylcarbonyl)-1-propyl-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): -0.14849246
• LogD (pH = 7.4): 1.2875168
• Log P: 2.9109836
• 摩尔折射率: 122.469 cm^3
• 极化性: 41.59189 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4