N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-methyl-1-propyl-1H-pyrazol-5-amine

• ChemBase编号: 543079
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(c(cnn1CCC)C)NCC1(c2cc(F)ccc2)COCC1
• Canonical SMILES: CCCn1ncc(c1NCC1(COCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C18H24FN3O/c1-3-8-22-17(14(2)11-21-22)20-12-18(7-9-23-13-18)15-5-4-6-16(19)10-15/h4-6,10-11,20H,3,7-9,12-13H2,1-2H3
• InChIKey: TZUFHPXWRKFCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-methyl-1-propyl-1H-pyrazol-5-amine
• IUPAC传统名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-methyl-2-propylpyrazol-3-amine
• 别名: N-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-methyl-1-propyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1406012
• LogD (pH = 7.4): 3.1435218
• Log P: 3.1435592
• 摩尔折射率: 101.9703 cm^3
• 极化性: 33.823742 Å^3
• 极化表面积: 39.08 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.15
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6