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

• ChemBase编号: 582686
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(c(cc1C)C)CCCNC(=O)c1cc(C2CNCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1cccc(c1)C1CNCC1
• InChI: InChI=1S/C19H26N4O/c1-14-11-15(2)23(22-14)10-4-8-21-19(24)17-6-3-5-16(12-17)18-7-9-20-13-18/h3,5-6,11-12,18,20H,4,7-10,13H2,1-2H3,(H,21,24)
• InChIKey: BPGSZAZFEAVUQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.835357
• LogD (pH = 7.4): -1.6329207
• Log P: 1.4064844
• 摩尔折射率: 108.3751 cm^3
• 极化性: 36.694298 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.03
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6