1-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 580338
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2ccc(Cn3nnnc3)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H21N7O/c1-13-9-14(2)25(20-13)17-7-8-23(11-17)18(26)16-5-3-15(4-6-16)10-24-12-19-21-22-24/h3-6,9,12,17H,7-8,10-11H2,1-2H3
• InChIKey: GEOLOQPJNVTYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-({4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-1,2,3,4-tetrazole
• 别名: 1-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}benzyl)-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8811224
• LogD (pH = 7.4): 0.8838566
• Log P: 0.8838915
• 摩尔折射率: 122.3192 cm^3
• 极化性: 36.172665 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.23
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4