4-(2,6-difluorobenzamido)-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 5768
• 分子式: C16H17F2N5O2
• 平均质量: 349.3352864
• 单一同位素质量: 349.13503125
• SMILES: C1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CN1
• Canonical SMILES: O=C(c1n[nH]cc1NC(=O)c1c(F)cccc1F)N[C@H]1CCCNC1
• InChI: InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
• InChIKey: KOMNQBZWMCFDTQ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-difluorobenzamido)-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-(2,6-difluorobenzamido)-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

登记号

• PubChem SID: 99444612; 160969195
• PubChem CID: 24864082

理论计算性质

JChem

• Acid pKa: 9.079448
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.3057708
• LogD (pH = 7.4): -0.20978758
• Log P: 1.0808858
• 摩尔折射率: 89.2504 cm^3
• 极化性: 32.112095 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.4
• LOG S: -3.66
• 溶解度: 7.61e-02 g/l

详细说明

DrugBank - DB08141

Drug information: experimental