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

• ChemBase编号: 465293
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1(c(ccn1)NCC1(c2ccc(cc2)F)COCC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)CNc1ccnn1C1CCCC1
• InChI: InChI=1S/C19H24FN3O/c20-16-7-5-15(6-8-16)19(10-12-24-14-19)13-21-18-9-11-22-23(18)17-3-1-2-4-17/h5-9,11,17,21H,1-4,10,12-14H2
• InChIKey: QPXIHKDHPYUXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1H-pyrazol-5-amine
• IUPAC传统名: 2-cyclopentyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}pyrazol-3-amine
• 别名: 1-cyclopentyl-N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-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): 3.1024964
• LogD (pH = 7.4): 3.1054711
• Log P: 3.1055093
• 摩尔折射率: 104.0697 cm^3
• 极化性: 35.014347 Å^3
• 极化表面积: 39.08 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.71
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5