(1S,3R)-N1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 353084
• 分子式: C19H31ClN4O2
• 平均质量: 382.92804
• 单一同位素质量: 382.21355393
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCn1nc(c(c1C)Cl)C)N(C)C
• InChI: InChI=1S/C19H31ClN4O2/c1-12-15(20)13(2)24(22-12)11-10-21-17(26)19(5)9-8-14(18(19,3)4)16(25)23(6)7/h14H,8-11H2,1-7H3,(H,21,26)/t14-,19+/m0/s1
• InChIKey: ZVPZPKYYDIFFND-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.985954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0325782
• LogD (pH = 7.4): 2.033106
• Log P: 2.033113
• 摩尔折射率: 114.8824 cm^3
• 极化性: 40.06245 Å^3
• 极化表面积: 67.23 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: 2.37
• LOG S: -4.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5