N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide

• ChemBase编号: 573603
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1(ncc(c1)CN(C(=O)CCN(C1CN(CC1)C)C)C)c1ccc(cc1)F
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H28FN5O/c1-23-10-8-19(15-23)24(2)11-9-20(27)25(3)13-16-12-22-26(14-16)18-6-4-17(21)5-7-18/h4-7,12,14,19H,8-11,13,15H2,1-3H3
• InChIKey: GPGQEQXASFLJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• 别名: N~1~-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~3~-dimethyl-N~3~-(1-methyl-3-pyrrolidinyl)-beta-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.255475
• LogD (pH = 7.4): -0.8055627
• Log P: 1.465415
• 摩尔折射率: 106.1641 cm^3
• 极化性: 40.840893 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.04
• LOG S: -2.81
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7