5-(3,5-dimethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 324330
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1cc(C(N2CCCC2)C)ccc1)C
• Canonical SMILES: CC(c1cccc(c1)c1c(C)nn(c1C)c1[nH]nnn1)N1CCCC1
• InChI: InChI=1S/C18H23N7/c1-12-17(14(3)25(21-12)18-19-22-23-20-18)16-8-6-7-15(11-16)13(2)24-9-4-5-10-24/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,19,20,22,23)
• InChIKey: NYNALZOTSDHTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(3,5-dimethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• 别名: 5-{3,5-dimethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyrazol-1-yl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.742216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3172918
• LogD (pH = 7.4): 0.7267895
• Log P: 0.7427611
• 摩尔折射率: 101.5335 cm^3
• 极化性: 38.121586 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 1.55
• LOG S: -1.98
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4