1-methyl-5-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 651632
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H23N5O/c1-24-18(15-6-3-2-4-7-15)8-9-19(24)20(26)22-13-16-12-17-14-21-10-5-11-25(17)23-16/h2-4,6-9,12,21H,5,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: UXXBBEYTUJAYPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4466208
• LogD (pH = 7.4): 0.18187901
• Log P: 1.4389398
• 摩尔折射率: 113.5955 cm^3
• 极化性: 39.90399 Å^3
• 极化表面积: 63.88 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: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.53
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 4