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

• ChemBase编号: 678898
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCn2cncc2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N(Cc1cccnc1)CCCn1cncc1)C
• InChI: InChI=1S/C18H22N6O/c1-15-17(13-22(2)21-15)18(25)24(12-16-5-3-6-19-11-16)9-4-8-23-10-7-20-14-23/h3,5-7,10-11,13-14H,4,8-9,12H2,1-2H3
• InChIKey: NWSTUDHZQJULGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30108812
• LogD (pH = 7.4): 0.23447932
• Log P: 0.30415583
• 摩尔折射率: 107.6863 cm^3
• 极化性: 35.972977 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -1.38
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7