2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 641371
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C14H25N5O2/c1-11-7-13(15)19(17-11)10-14(20)16-8-12-3-4-18(9-12)5-6-21-2/h7,12H,3-6,8-10,15H2,1-2H3,(H,16,20)
• InChIKey: DTVGJEQECYIRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.376872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.470032
• LogD (pH = 7.4): -2.8291068
• Log P: -1.2750227
• 摩尔折射率: 92.9229 cm^3
• 极化性: 31.172398 Å^3
• 极化表面积: 85.41 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: 2
• Log P: -0.94
• LOG S: -1.86
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 7