(3R,4S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 683164
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)C(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-5-6-19-8-13(11(4)17-19)15(20)18-7-12(10(2)3)14(16)9-18/h8,10,12,14H,5-7,9,16H2,1-4H3/t12-,14+/m1/s1
• InChIKey: DKLMSABBPIZDFX-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9072518
• LogD (pH = 7.4): -0.9031048
• Log P: 1.0719281
• 摩尔折射率: 91.7797 cm^3
• 极化性: 30.869522 Å^3
• 极化表面积: 64.15 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: 0.92
• LOG S: -2.02
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4