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

• ChemBase编号: 760654
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(c2nnn[nH]2)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1[nH]nnn1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H22N8O/c1-12-3-4-13(18-21-24-25-22-18)9-16(12)20-17(27)6-5-14-10-15-11-19-7-2-8-26(15)23-14/h3-4,9-10,19H,2,5-8,11H2,1H3,(H,20,27)(H,21,22,24,25)
• InChIKey: AOWGHSANGFMVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(1H-1,2,3,4-tetrazol-5-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-(1H-1,2,3,4-tetrazol-5-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-5-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: 4.3020186
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.82595545
• LogD (pH = 7.4): -0.791931
• Log P: -0.8082395
• 摩尔折射率: 127.1488 cm^3
• 极化性: 38.64163 Å^3
• 极化表面积: 113.41 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: 3
• Log P: 0.99
• LOG S: -2.72
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5