1-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 603940
• 分子式: C17H30ClN5O
• 平均质量: 355.906
• 单一同位素质量: 355.21388829
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)Cl)C
• InChI: InChI=1S/C17H30ClN5O/c1-7-14-13(16(18)22(6)20-14)9-23-8-12(11(2)3)15(10-23)19-17(24)21(4)5/h11-12,15H,7-10H2,1-6H3,(H,19,24)/t12-,15+/m0/s1
• InChIKey: ZJJJWGWKBWMYNC-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.564914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3022853
• LogD (pH = 7.4): 1.3734738
• Log P: 1.7882465
• 摩尔折射率: 109.5247 cm^3
• 极化性: 37.819984 Å^3
• 极化表面积: 53.4 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: 2.69
• LOG S: -4.09
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5