N-(3-fluorophenyl)-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 829351
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCCC(C1)Nc1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-13(2)9-17-11-18(23-22-17)19(25)24-8-4-7-16(12-24)21-15-6-3-5-14(20)10-15/h3,5-6,10-11,13,16,21H,4,7-9,12H2,1-2H3,(H,22,23)
• InChIKey: DFZVZJZYFBIWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3-fluorophenyl)-1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• 别名: N-(3-fluorophenyl)-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.751801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9332469
• LogD (pH = 7.4): 2.9396954
• Log P: 2.9416826
• 摩尔折射率: 98.5731 cm^3
• 极化性: 36.14876 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.37
• LOG S: -3.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5