3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]urea

• ChemBase编号: 357719
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)c2n(nc1)cccc2
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)14-10-22(11-15(14)20-18(25)21(3)4)17(24)13-9-19-23-8-6-5-7-16(13)23/h5-9,12,14-15H,10-11H2,1-4H3,(H,20,25)/t14-,15+/m0/s1
• InChIKey: ISKJSCBKBZCZEF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.906018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0959473
• LogD (pH = 7.4): 1.0959579
• Log P: 1.095958
• 摩尔折射率: 106.846 cm^3
• 极化性: 36.82912 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3