N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 497968
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C17H23N5OS/c1-24-11-10-22-8-4-14(5-9-22)19-17(23)16-12-15(20-21-16)13-2-6-18-7-3-13/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: VNXKLSULEYUDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.42754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.131384
• LogD (pH = 7.4): -0.42347008
• Log P: 0.5683916
• 摩尔折射率: 98.7823 cm^3
• 极化性: 38.62045 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.97
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6