N-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 356448
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1)c1cc(NC(=O)CCc2nn3c(c2)CNCCC3)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnn1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H22N8O/c1-13-3-5-15(26-12-20-23-24-26)10-17(13)21-18(27)6-4-14-9-16-11-19-7-2-8-25(16)22-14/h3,5,9-10,12,19H,2,4,6-8,11H2,1H3,(H,21,27)
• InChIKey: CPEQFAGRYCAZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.027563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1865647
• LogD (pH = 7.4): -0.56513876
• Log P: 0.7092712
• 摩尔折射率: 116.7215 cm^3
• 极化性: 38.63655 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.26
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5