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

• ChemBase编号: 573126
• 分子式: C14H19ClN6O
• 平均质量: 322.79326
• 单一同位素质量: 322.13088694
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCn1ncc(c1)Cl
• Canonical SMILES: O=C(CCn1ncc(c1)Cl)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H19ClN6O/c15-11-7-18-20(10-11)5-2-14(22)17-8-12-6-13-9-16-3-1-4-21(13)19-12/h6-7,10,16H,1-5,8-9H2,(H,17,22)
• InChIKey: KRBPRTQEXYBYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.258024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.148113
• LogD (pH = 7.4): -1.5196048
• Log P: -0.26253015
• 摩尔折射率: 106.2848 cm^3
• 极化性: 32.150177 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.38
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5