N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 732190
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H25N5O2/c1-23(13-17-15-5-2-6-16(15)21-22-17)19(25)18(14-4-3-7-20-12-14)24-8-10-26-11-9-24/h3-4,7,12,18H,2,5-6,8-11,13H2,1H3,(H,21,22)
• InChIKey: OURZDWOHRNZYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-2-(4-morpholinyl)-2-(3-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.41594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.581587
• LogD (pH = 7.4): 0.68917596
• Log P: 0.690727
• 摩尔折射率: 99.6543 cm^3
• 极化性: 37.90471 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.89
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5