N-(2-methoxy-5-methylphenyl)-2-({5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)acetamide

• ChemBase编号: 377148
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)c1nn2c(c1)CN(CCC2)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-5-6-17(27-3)15(9-13)21-18(25)11-20-19(26)16-10-14-12-23(2)7-4-8-24(14)22-16/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,26)(H,21,25)
• InChIKey: FUEFMLNVYVKKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-({5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-({5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)acetamide
• 别名: N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.002976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65055513
• LogD (pH = 7.4): 0.7274641
• Log P: 0.87914056
• 摩尔折射率: 115.7474 cm^3
• 极化性: 38.687992 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.5
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5