N-(1-ethyl-1H-pyrazol-5-yl)-3-{[3-(N-methylacetamido)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 724380
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(NC(=O)c2cc(CN3CC(N(C(=O)C)C)CC3)ccc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)c1cccc(c1)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-19(8-10-21-25)22-20(27)17-7-5-6-16(12-17)13-24-11-9-18(14-24)23(3)15(2)26/h5-8,10,12,18H,4,9,11,13-14H2,1-3H3,(H,22,27)
• InChIKey: HGPCOMSLFGDHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-5-yl)-3-{[3-(N-methylacetamido)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2-ethylpyrazol-3-yl)-3-{[3-(N-methylacetamido)pyrrolidin-1-yl]methyl}benzamide
• 别名: 3-({3-[acetyl(methyl)amino]pyrrolidin-1-yl}methyl)-N-(1-ethyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.973724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9998561
• LogD (pH = 7.4): 0.66999507
• Log P: 1.0742271
• 摩尔折射率: 117.8964 cm^3
• 极化性: 40.086555 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.95
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6