1-[(3S,4R)-1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 817329
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-11(2)15-8-23(9-16(15)20-19(27)22(6)7)17(26)10-24-13(4)18(14(5)25)12(3)21-24/h11,15-16H,8-10H2,1-7H3,(H,20,27)/t15-,16+/m0/s1
• InChIKey: GQCXLAZCHCQFDG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.734388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29766235
• LogD (pH = 7.4): -0.29714632
• Log P: -0.2971397
• 摩尔折射率: 114.8019 cm^3
• 极化性: 39.37158 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: 1.66
• LOG S: -3.37
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5