1-(3-methylpyridin-4-yl)-4-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 670028
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCN(c3c(cncc3)C)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H21N7O/c1-15-13-20-8-7-18(15)24-9-2-10-25(12-11-24)19(27)16-3-5-17(6-4-16)26-14-21-22-23-26/h3-8,13-14H,2,9-12H2,1H3
• InChIKey: DDJSBKZETYUIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-[4-(1H-tetrazol-1-yl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41814512
• LogD (pH = 7.4): 0.4783439
• Log P: 1.402611
• 摩尔折射率: 106.163 cm^3
• 极化性: 38.57227 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.22
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3