(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 848642
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H30N4/c1-15(2)24-12-17(10-21-24)11-23-13-19(20(14-23)22(4)5)18-8-6-16(3)7-9-18/h6-10,12,15,19-20H,11,13-14H2,1-5H3/t19-,20+/m0/s1
• InChIKey: GZZKLCMIDKFRFG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(1-isopropylpyrazol-4-yl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32496214
• LogD (pH = 7.4): 1.1808953
• Log P: 3.209281
• 摩尔折射率: 112.8098 cm^3
• 极化性: 39.105423 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.26
• LOG S: -2.5
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5