3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanamide

• ChemBase编号: 643727
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1(c(nnc1)CCC(=O)NCCC1N(CCC1)C)C
• Canonical SMILES: O=C(CCc1nncn1C)NCCC1CCCN1C
• InChI: InChI=1S/C13H23N5O/c1-17-9-3-4-11(17)7-8-14-13(19)6-5-12-16-15-10-18(12)2/h10-11H,3-9H2,1-2H3,(H,14,19)
• InChIKey: HXSDQNWGHYGMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanamide
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.711404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.313733
• LogD (pH = 7.4): -2.9151733
• Log P: -0.9731701
• 摩尔折射率: 76.2743 cm^3
• 极化性: 28.458015 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6