N-[1-(4-chlorophenyl)cyclobutyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 389289
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H17ClN4O/c20-15-4-2-14(3-5-15)19(8-1-9-19)22-18(25)17-12-16(23-24-17)13-6-10-21-11-7-13/h2-7,10-12H,1,8-9H2,(H,22,25)(H,23,24)
• InChIKey: ROSZVIUKQDPDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.32764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2406
• LogD (pH = 7.4): 3.2444818
• Log P: 3.2495704
• 摩尔折射率: 97.3245 cm^3
• 极化性: 38.11549 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4