3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]urea

• ChemBase编号: 526443
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C[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)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)18-13-25(14-19(18)23-21(28)24(3)4)20(27)17-8-5-7-16(11-17)12-26-10-6-9-22-26/h5-11,15,18-19H,12-14H2,1-4H3,(H,23,28)/t18-,19+/m0/s1
• InChIKey: IJEKRWGWMCVZKZ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7182305
• LogD (pH = 7.4): 1.7183524
• Log P: 1.718354
• 摩尔折射率: 120.4421 cm^3
• 极化性: 41.35954 Å^3
• 极化表面积: 70.47 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: 1.05
• LOG S: -2.89
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5