(3R,4S)-1-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 735999
• 分子式: C12H17ClN4O
• 平均质量: 268.74258
• 单一同位素质量: 268.10908886
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(c(n[nH]1)C)Cl
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H17ClN4O/c1-6-10(13)11(16-15-6)12(18)17-4-8(7-2-3-7)9(14)5-17/h7-9H,2-5,14H2,1H3,(H,15,16)/t8-,9+/m1/s1
• InChIKey: KQMQWZBAKGFDBU-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4-chloro-5-methyl-2H-pyrazole-3-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-cyclopropyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 8.243519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8310847
• LogD (pH = 7.4): -1.766534
• Log P: -1.0413642
• 摩尔折射率: 70.1712 cm^3
• 极化性: 26.672602 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.75
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2