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

• ChemBase编号: 793704
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H23N5O/c1-14-18(15(2)23-22-14)8-4-9-20-19(25)17-7-3-6-16(12-17)13-24-11-5-10-21-24/h3,5-7,10-12H,4,8-9,13H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: ZAABRTZERBWTQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2891455
• LogD (pH = 7.4): 2.2926688
• Log P: 2.2927139
• 摩尔折射率: 110.9463 cm^3
• 极化性: 36.770016 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: 2.06
• LOG S: -3.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7