5-methyl-1-propyl-N-{3-[(pyridin-3-yl)amino]propyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 468239
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C16H23N5O/c1-3-10-21-13(2)15(12-20-21)16(22)19-9-5-8-18-14-6-4-7-17-11-14/h4,6-7,11-12,18H,3,5,8-10H2,1-2H3,(H,19,22)
• InChIKey: NGMAHLHYEZWKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-{3-[(pyridin-3-yl)amino]propyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-[3-(pyridin-3-ylamino)propyl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[3-(3-pyridinylamino)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7704735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36185715
• LogD (pH = 7.4): 0.6647106
• Log P: 0.6711002
• 摩尔折射率: 100.3501 cm^3
• 极化性: 32.54805 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.82
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8