N-(cyclopropylmethyl)-N-propyl-3-(quinolin-8-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 423352
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC2CC2)CCC)cc(c2c3ncccc3ccc2)c1
• Canonical SMILES: CCCN(C(=O)c1cc(cc(c1)c1cccc2c1nccc2)n1cnnn1)CC1CC1
• InChI: InChI=1S/C24H24N6O/c1-2-11-29(15-17-8-9-17)24(31)20-12-19(13-21(14-20)30-16-26-27-28-30)22-7-3-5-18-6-4-10-25-23(18)22/h3-7,10,12-14,16-17H,2,8-9,11,15H2,1H3
• InChIKey: QSCXORCFOJHJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-propyl-3-(quinolin-8-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-propyl-3-(quinolin-8-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(cyclopropylmethyl)-N-propyl-3-(8-quinolinyl)-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7623627
• LogD (pH = 7.4): 3.7733088
• Log P: 3.7734501
• 摩尔折射率: 122.1368 cm^3
• 极化性: 48.26748 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.31
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5