(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 375444
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C18H22N8O/c1-12-4-6-13(7-5-12)15-9-25(10-16(15)24(2)3)18(27)14-8-19-21-17(14)26-11-20-22-23-26/h4-8,11,15-16H,9-10H2,1-3H3,(H,19,21)/t15-,16+/m0/s1
• InChIKey: NOYGTMBDKDEVED-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.986464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6092603
• LogD (pH = 7.4): 0.13411927
• Log P: 1.3006994
• 摩尔折射率: 106.0039 cm^3
• 极化性: 37.874825 Å^3
• 极化表面积: 95.83 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.91
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4