2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 330022
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H17N5O/c24-18(22-10-9-15-3-1-2-4-17(15)12-22)16-7-5-14(6-8-16)11-23-13-19-20-21-23/h1-8,13H,9-12H2
• InChIKey: JCPVACUNNKUVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1395388
• LogD (pH = 7.4): 2.1395388
• Log P: 2.1395388
• 摩尔折射率: 104.9412 cm^3
• 极化性: 33.963253 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3