3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase编号: 706411
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1[nH]c(c(c1CCC(=O)NCCCn1cncc1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCCn1cncc1
• InChI: InChI=1S/C14H21N5O/c1-11-12(2)17-18-13(11)4-5-14(20)16-6-3-8-19-9-7-15-10-19/h7,9-10H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: LCXCZKQIOIBVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[3-(imidazol-1-yl)propyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.347221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20280956
• LogD (pH = 7.4): 0.2615972
• Log P: 0.33026555
• 摩尔折射率: 78.9459 cm^3
• 极化性: 29.33887 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.19
• LOG S: -2.68
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7