N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 464121
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-13-18(20)14(2)24(23-13)10-9-22-19(25)16-6-3-5-15(11-16)17-7-4-8-21-12-17/h3,5-6,11,17,21H,4,7-10,12H2,1-2H3,(H,22,25)
• InChIKey: VUIJCWUDKRJTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.991677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8215456
• LogD (pH = 7.4): -0.07882346
• Log P: 2.395138
• 摩尔折射率: 112.9155 cm^3
• 极化性: 38.596653 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.67
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5