N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-cyclopropyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 816409
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H20N6O/c19-11-13-2-1-7-20-17(13)24-8-5-14(6-9-24)21-18(25)16-10-15(22-23-16)12-3-4-12/h1-2,7,10,12,14H,3-6,8-9H2,(H,21,25)(H,22,23)
• InChIKey: FPFRRUWDOQJYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-cyclopropyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-cyclopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.713065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3326746
• LogD (pH = 7.4): 1.3316531
• Log P: 1.3337213
• 摩尔折射率: 95.4165 cm^3
• 极化性: 34.8645 Å^3
• 极化表面积: 97.7 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 4