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

• ChemBase编号: 423028
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C21H33N5O/c1-6-25-16(4)10-20(17(25)5)21(27)22-12-18-11-19-14-24(13-15(2)3)8-7-9-26(19)23-18/h10-11,15H,6-9,12-14H2,1-5H3,(H,22,27)
• InChIKey: LPLWCSDPPXKSOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52982455
• LogD (pH = 7.4): 1.2235749
• Log P: 2.3349938
• 摩尔折射率: 122.7912 cm^3
• 极化性: 41.68835 Å^3
• 极化表面积: 55.09 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.22
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6