(3R,4S)-4-cyclopropyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 409126
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H24N4O/c1-3-6-19-10(2)12(7-17-19)15(20)18-8-13(11-4-5-11)14(16)9-18/h7,11,13-14H,3-6,8-9,16H2,1-2H3/t13-,14+/m1/s1
• InChIKey: KTQGSKQEKPQIKL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3026247
• LogD (pH = 7.4): -1.2980832
• Log P: 0.67639345
• 摩尔折射率: 90.5357 cm^3
• 极化性: 30.14611 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: 0.41
• LOG S: -1.57
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4