N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 682608
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1cc(N2CCCC2)ccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-15-19(16(2)23(3)22-15)9-10-20(25)21-14-17-7-6-8-18(13-17)24-11-4-5-12-24/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,21,25)
• InChIKey: LJENVLHRFSKADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[3-(1-pyrrolidinyl)benzyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.720782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3734646
• LogD (pH = 7.4): 2.46806
• Log P: 2.4694023
• 摩尔折射率: 113.9123 cm^3
• 极化性: 38.361385 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: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6