(3R,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 451285
• 分子式: C12H19ClN4
• 平均质量: 254.75906
• 单一同位素质量: 254.12982431
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H19ClN4/c1-7-12(13)11(16-15-7)6-17-4-9(8-2-3-8)10(14)5-17/h8-10H,2-6,14H2,1H3,(H,15,16)/t9-,10+/m1/s1
• InChIKey: KGADXLOGIRENHV-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4170578
• LogD (pH = 7.4): -1.3976156
• Log P: 0.772646
• 摩尔折射率: 69.8421 cm^3
• 极化性: 27.130655 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.24
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 3