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

• ChemBase编号: 608084
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc(n2nccc2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)n1cccn1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H19ClN6O/c19-17-4-3-14(24-7-2-6-22-24)10-16(17)18(26)21-11-13-9-15-12-20-5-1-8-25(15)23-13/h2-4,6-7,9-10,20H,1,5,8,11-12H2,(H,21,26)
• InChIKey: OIMYLTLGXCNHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(1H-pyrazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC传统名: 2-chloro-5-(pyrazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• 别名: 2-chloro-5-(1H-pyrazol-1-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: 13.53025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5476028
• LogD (pH = 7.4): 0.08095299
• Log P: 1.3380152
• 摩尔折射率: 112.2153 cm^3
• 极化性: 38.447212 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 0.5
• LOG S: -2.33
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4