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

• ChemBase编号: 665158
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CC1CN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(C1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)24-10-9-16(13-24)12-23(3)20(25)19-11-17(21-22-19)14-26-18-7-5-4-6-8-18/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,21,22)
• InChIKey: YFJJHZYCIGLBHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.182752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0693955
• LogD (pH = 7.4): 0.24377802
• Log P: 1.9429425
• 摩尔折射率: 103.9352 cm^3
• 极化性: 39.458675 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.22
• LOG S: -2.84
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7