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

• ChemBase编号: 776334
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(c(NC(=O)CCN2Cc3n(nc(c3)C#N)CCC2)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCN1CCCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C17H19N5O3S/c1-25-17(24)16-14(4-8-26-16)19-15(23)3-7-21-5-2-6-22-13(11-21)9-12(10-18)20-22/h4,8-9H,2-3,5-7,11H2,1H3,(H,19,23)
• InChIKey: PHRHFSAMMUVSEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25130063
• LogD (pH = 7.4): 1.4968245
• Log P: 2.1085413
• 摩尔折射率: 109.6041 cm^3
• 极化性: 36.564896 Å^3
• 极化表面积: 100.25 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.46
• 极化表面积: 100.25 Å^2
• 可自由旋转的化学键: 6