(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 426683
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C21H24N4O/c1-15-7-9-16(10-8-15)18-13-24(14-20(18)23(2)3)21(26)19-6-4-5-17-11-12-22-25(17)19/h4-12,18,20H,13-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: PAKRVLZYVNCMND-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09540149
• LogD (pH = 7.4): 1.6480223
• Log P: 2.8145719
• 摩尔折射率: 114.8655 cm^3
• 极化性: 40.007126 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3