N-cyclopropyl-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 679250
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)c1[nH]ncc1c1ccccc1)NC1CC1
• InChI: InChI=1S/C23H25N5O/c29-23(26-19-6-7-19)18-8-11-24-21(14-18)28-12-9-17(10-13-28)22-20(15-25-27-22)16-4-2-1-3-5-16/h1-5,8,11,14-15,17,19H,6-7,9-10,12-13H2,(H,25,27)(H,26,29)
• InChIKey: PFGXBLQTJRVJJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.001788
• LogD (pH = 7.4): 3.0617769
• Log P: 3.0626016
• 摩尔折射率: 115.3932 cm^3
• 极化性: 43.95636 Å^3
• 极化表面积: 73.91 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: 1.01
• LOG S: -2.89
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5