N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 746256
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(NC(=O)N2CC=C(CC2)c2ccccc2)n(ncc1)CC1CC1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C19H22N4O/c24-19(21-18-8-11-20-23(18)14-15-6-7-15)22-12-9-17(10-13-22)16-4-2-1-3-5-16/h1-5,8-9,11,15H,6-7,10,12-14H2,(H,21,24)
• InChIKey: QRCUGLXRMWGLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-phenyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.220587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7826755
• LogD (pH = 7.4): 2.78274
• Log P: 2.7827415
• 摩尔折射率: 106.9714 cm^3
• 极化性: 35.772484 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4