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

• ChemBase编号: 722217
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c12n(nc(c1)CNC(=O)CCn1nnnc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H28N8O/c27-18(7-10-25-14-20-22-23-25)19-12-15-11-17-13-24(8-4-9-26(17)21-15)16-5-2-1-3-6-16/h11,14,16H,1-10,12-13H2,(H,19,27)
• InChIKey: LTYQRIHEWBWRAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3194833
• LogD (pH = 7.4): -0.5462479
• Log P: 0.26734948
• 摩尔折射率: 126.3621 cm^3
• 极化性: 38.806587 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6