1-(4-fluorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 666602
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: N1(c2ccc(cc2)F)CC(NCC2(CC2)Cn2nccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(C1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H23FN4/c19-15-2-4-17(5-3-15)22-11-6-16(12-22)20-13-18(7-8-18)14-23-10-1-9-21-23/h1-5,9-10,16,20H,6-8,11-14H2
• InChIKey: UXIZVSWSRWVEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrrolidin-3-amine
• 别名: 1-(4-fluorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59460235
• LogD (pH = 7.4): 0.32169083
• Log P: 2.60528
• 摩尔折射率: 100.8089 cm^3
• 极化性: 34.085045 Å^3
• 极化表面积: 33.09 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: 3.27
• LOG S: -3.28
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6