1-ethyl-3-(2-methylpropyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 645412
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cc2n(n1)CCCNC2)CC(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-23-17(10-14(21-23)8-13(2)3)18(25)20-11-15-9-16-12-19-6-5-7-24(16)22-15/h9-10,13,19H,4-8,11-12H2,1-3H3,(H,20,25)
• InChIKey: YKFWVGQGKUCBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.969327
• LogD (pH = 7.4): -0.34074685
• Log P: 0.9163149
• 摩尔折射率: 120.9463 cm^3
• 极化性: 37.195 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.21
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6