methyl 2-methoxy-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)benzoate

• ChemBase编号: 521444
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(c(C(=O)OC)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H24N4O4/c1-26-17-11-13(4-6-16(17)19(25)27-2)21-18(24)7-5-14-10-15-12-20-8-3-9-23(15)22-14/h4,6,10-11,20H,3,5,7-9,12H2,1-2H3,(H,21,24)
• InChIKey: DJYMGZIKYOAAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methoxy-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)benzoate
• IUPAC传统名: methyl 2-methoxy-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)benzoate
• 别名: methyl 2-methoxy-4-{[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.156511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8916045
• LogD (pH = 7.4): -0.27017897
• Log P: 1.0042311
• 摩尔折射率: 113.2339 cm^3
• 极化性: 38.504894 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7