N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 640226
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ncc1)CCCNC(=O)C(N1CCCC1)c1cnccc1)C1CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H27N5O/c26-20(19(24-12-1-2-13-24)17-5-3-9-21-15-17)22-10-4-14-25-18(8-11-23-25)16-6-7-16/h3,5,8-9,11,15-16,19H,1-2,4,6-7,10,12-14H2,(H,22,26)
• InChIKey: VPMXETULCJHZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.131513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6756046
• LogD (pH = 7.4): 0.8688314
• Log P: 1.122312
• 摩尔折射率: 112.7345 cm^3
• 极化性: 39.122234 Å^3
• 极化表面积: 63.05 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: 1.62
• LOG S: -1.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8