3-(3-fluorophenyl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 712307
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(C1CCNCC1)Cc1cccnc1
• InChI: InChI=1S/C21H22FN5O/c22-17-5-1-4-16(11-17)20-19(13-25-26-20)21(28)27(18-6-9-23-10-7-18)14-15-3-2-8-24-12-15/h1-5,8,11-13,18,23H,6-7,9-10,14H2,(H,25,26)
• InChIKey: CEJJNWGULRQTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-4-piperidinyl-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.631584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.390646
• LogD (pH = 7.4): -0.63420707
• Log P: 1.4703493
• 摩尔折射率: 106.2099 cm^3
• 极化性: 41.11352 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.58
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5