N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 628235
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)CCn1nc(c(c1C)C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-16-17(2)22-25(18(16)3)13-11-21(26)23(4)14-19-10-12-24(15-19)20-8-6-5-7-9-20/h5-9,19H,10-15H2,1-4H3
• InChIKey: TXOYAZAEKSDFCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4221654
• LogD (pH = 7.4): 2.574068
• Log P: 2.5763795
• 摩尔折射率: 118.2112 cm^3
• 极化性: 40.2133 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.7
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6