3-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 442799
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCn2cncc2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C18H22N6O/c1-2-16-12-17(22-21-16)18(25)24(13-15-4-6-19-7-5-15)10-3-9-23-11-8-20-14-23/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H,21,22)
• InChIKey: WUBDZSATPQUTNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.780271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15843005
• LogD (pH = 7.4): 0.7289672
• Log P: 0.8010167
• 摩尔折射率: 96.9747 cm^3
• 极化性: 36.053356 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.43
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8