3-{[1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 636863
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C20H26N4O2/c1-4-24-14(3)18(13(2)22-24)20(26)23-9-8-16(12-23)10-15-6-5-7-17(11-15)19(21)25/h5-7,11,16H,4,8-10,12H2,1-3H3,(H2,21,25)
• InChIKey: CVNTWOIDNGFCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5861648
• LogD (pH = 7.4): 1.5866152
• Log P: 1.5866209
• 摩尔折射率: 114.11 cm^3
• 极化性: 38.01354 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5