3-({1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 731979
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H26N4O3/c1-13-20(15(3)26)14(2)25(23-13)12-19(27)24-8-7-17(11-24)9-16-5-4-6-18(10-16)21(22)28/h4-6,10,17H,7-9,11-12H2,1-3H3,(H2,22,28)
• InChIKey: YYFONCRVOXORSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.431186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6073378
• LogD (pH = 7.4): 0.60785437
• Log P: 0.6078609
• 摩尔折射率: 118.5926 cm^3
• 极化性: 40.218376 Å^3
• 极化表面积: 98.29 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: 1.6
• LOG S: -3.35
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6