(1S,3R)-N1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 478107
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1([C@@](C(=O)NCc2n(nc(c2)C)C)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1cc(nn1C)C)N(C)C
• InChI: InChI=1S/C18H30N4O2/c1-12-10-13(22(7)20-12)11-19-16(24)18(4)9-8-14(17(18,2)3)15(23)21(5)6/h10,14H,8-9,11H2,1-7H3,(H,19,24)/t14-,18+/m0/s1
• InChIKey: QLURHKAPHGVKNY-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(2,5-dimethylpyrazol-3-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.478777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0714113
• LogD (pH = 7.4): 1.0722497
• Log P: 1.0722603
• 摩尔折射率: 105.329 cm^3
• 极化性: 36.294548 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4