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

• ChemBase编号: 587213
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1c([nH]nn1)Oc1ccc(NC(=O)CCc2nn3c(c2)CNCCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1nnn[nH]1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N8O2/c26-16(7-4-13-10-14-11-18-8-1-9-25(14)22-13)19-12-2-5-15(6-3-12)27-17-20-23-24-21-17/h2-3,5-6,10,18H,1,4,7-9,11H2,(H,19,26)(H,20,21,23,24)
• InChIKey: SSIUJZSEQZXSMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6714619
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1549554
• LogD (pH = 7.4): -1.1462604
• Log P: -1.1551706
• 摩尔折射率: 112.7201 cm^3
• 极化性: 36.989834 Å^3
• 极化表面积: 122.64 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: 7
• 质子供体: 3
• Log P: -0.13
• LOG S: -3.08
• 极化表面积: 122.64 Å^2
• 可自由旋转的化学键: 6