N,3-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 734325
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(C(=O)N(CCCc2n(ccn2)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(CCCc1nccn1C)C)C
• InChI: InChI=1S/C16H25N5O/c1-5-9-21-12-14(13(2)18-21)16(22)20(4)10-6-7-15-17-8-11-19(15)3/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: VVIAZRJDRKQUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]-1-propylpyrazole-4-carboxamide
• 别名: N,3-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40462255
• LogD (pH = 7.4): 1.0997654
• Log P: 1.1383184
• 摩尔折射率: 98.9428 cm^3
• 极化性: 32.723614 Å^3
• 极化表面积: 55.95 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: 0.5
• LOG S: -1.84
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7