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

• ChemBase编号: 770637
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC2CC2)CCC)cc(c1)c1ccc(cc1)C
• Canonical SMILES: CCCN(C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(cc1)C)CC1CC1
• InChI: InChI=1S/C22H25N5O/c1-3-10-26(14-17-6-7-17)22(28)20-11-19(18-8-4-16(2)5-9-18)12-21(13-20)27-15-23-24-25-27/h4-5,8-9,11-13,15,17H,3,6-7,10,14H2,1-2H3
• InChIKey: XYLCNXVFVNCKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-(4-methylphenyl)-N-propyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-(4-methylphenyl)-N-propyl-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(cyclopropylmethyl)-4'-methyl-N-propyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1292167
• LogD (pH = 7.4): 4.129217
• Log P: 4.129217
• 摩尔折射率: 113.2567 cm^3
• 极化性: 43.38208 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.37
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5