N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 573099
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C20H23FN4O2/c1-25-19(17-7-2-3-8-18(17)23-25)20(26)22-12-16-11-15(24-27-16)10-13-5-4-6-14(21)9-13/h4-6,9,16H,2-3,7-8,10-12H2,1H3,(H,22,26)
• InChIKey: ALTOSXYLKZJJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.017051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0167165
• LogD (pH = 7.4): 3.0189114
• Log P: 3.0189395
• 摩尔折射率: 111.151 cm^3
• 极化性: 37.417473 Å^3
• 极化表面积: 68.51 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.11
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5