5-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 771013
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-5-7-20-13(4)15(10-18-20)16(21)17-9-14-6-8-19(11-14)12(2)3/h10,12,14H,5-9,11H2,1-4H3,(H,17,21)
• InChIKey: XIJFPHRYIRHSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.766674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9793698
• LogD (pH = 7.4): -0.714052
• Log P: 1.4120919
• 摩尔折射率: 98.0955 cm^3
• 极化性: 32.711544 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.06
• LOG S: -3.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6