2-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 470845
• 分子式: C21H23N7O2
• 平均质量: 405.45302
• 单一同位素质量: 405.19132301
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)c1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)c1nc2c([nH]1)ccc(c2)n1cnnn1
• InChI: InChI=1S/C21H23N7O2/c1-29-20-12-15(4-7-19(20)30-11-10-27-8-2-3-9-27)21-23-17-6-5-16(13-18(17)24-21)28-14-22-25-26-28/h4-7,12-14H,2-3,8-11H2,1H3,(H,23,24)
• InChIKey: DDSLZJLGXZGIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• 别名: 2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-tetrazol-1-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.0145445
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5686694
• LogD (pH = 7.4): 1.2834048
• Log P: 2.430798
• 摩尔折射率: 125.4915 cm^3
• 极化性: 45.28239 Å^3
• 极化表面积: 93.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.16
• 极化表面积: 93.98 Å^2
• 可自由旋转的化学键: 7