(3R,4S)-3-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 555297
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N[C@@H]1[C@H](CN(C(=O)N(C)C)C1)C1CC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H29N5O3/c1-11-18(13(3)25)12(2)24(21-11)10-17(26)20-16-9-23(19(27)22(4)5)8-15(16)14-6-7-14/h14-16H,6-10H2,1-5H3,(H,20,26)/t15-,16+/m1/s1
• InChIKey: ADKWKXDONGBMEC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4S)-3-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetamido]-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide
• 别名: (3R*,4S*)-3-{[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.837346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7613883
• LogD (pH = 7.4): -0.7608722
• Log P: -0.7608656
• 摩尔折射率: 112.9997 cm^3
• 极化性: 38.65472 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.59
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5