N,1-dimethyl-3-(propan-2-yl)-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 518726
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cc(nn1C)C(C)C)C)c1cccnc1
• InChI: InChI=1S/C19H28N4O/c1-6-7-10-17(15-9-8-11-20-13-15)22(4)19(24)18-12-16(14(2)3)21-23(18)5/h8-9,11-14,17H,6-7,10H2,1-5H3
• InChIKey: URJCSTIUFWVAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(propan-2-yl)-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-[1-(3-pyridinyl)pentyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2603574
• LogD (pH = 7.4): 3.3280733
• Log P: 3.3290272
• 摩尔折射率: 108.1041 cm^3
• 极化性: 36.92069 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7