1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 536695
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1nn(c(c1NC(=O)N[C@H]1CCN(C1)Cc1ccccc1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-13-16(17(25-3)21-22(13)2)20-18(24)19-15-9-10-23(12-15)11-14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3,(H2,19,20,24)/t15-/m0/s1
• InChIKey: VBQSMMUCQXQSOY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.402158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72777593
• LogD (pH = 7.4): 1.0449457
• Log P: 1.8566139
• 摩尔折射率: 110.5225 cm^3
• 极化性: 36.95807 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.84
• LOG S: -3.28
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5