N-(cyclopropylmethyl)-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 638233
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N(CC1CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C18H21FN4O/c19-15-7-5-14(6-8-15)17-10-20-22-18(21-17)23(11-13-3-4-13)12-16-2-1-9-24-16/h5-8,10,13,16H,1-4,9,11-12H2
• InChIKey: OMCDNHPMOPNYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-(cyclopropylmethyl)-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
• 别名: N-(cyclopropylmethyl)-5-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2316327
• LogD (pH = 7.4): 3.2317379
• Log P: 3.2317393
• 摩尔折射率: 92.1375 cm^3
• 极化性: 35.207355 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 3.51
• LOG S: -4.17
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6