3-(1H-imidazol-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 751032
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H20N6O/c25-18(14-4-1-3-13(9-14)17-20-6-7-21-17)22-11-15-10-16-12-19-5-2-8-24(16)23-15/h1,3-4,6-7,9-10,19H,2,5,8,11-12H2,(H,20,21)(H,22,25)
• InChIKey: OFSMZLAOMUWCIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.620505
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9954932
• LogD (pH = 7.4): -0.73112154
• Log P: 0.55445224
• 摩尔折射率: 117.1052 cm^3
• 极化性: 36.55921 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.96
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4