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

• ChemBase编号: 438193
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H25ClN4O2/c1-11-15(18)12(2)22(20-11)10-7-19-16(23)13-5-8-21(9-6-13)17(24)14-3-4-14/h13-14H,3-10H2,1-2H3,(H,19,23)
• InChIKey: SQQWWWNSZQMVRH-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]-1-cyclopropanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1-cyclopropanecarbonylpiperidine-4-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.838783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85072756
• LogD (pH = 7.4): 0.85125446
• Log P: 0.8512612
• 摩尔折射率: 104.2977 cm^3
• 极化性: 35.67989 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.44
• LOG S: -3.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5