methyl N-[1-({[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)ethyl]carbamate

• ChemBase编号: 398507
• 分子式: C16H26N6O4
• 平均质量: 366.41544
• 单一同位素质量: 366.20155334
• SMILES: c12n(nc(c1)CNC(=O)C(NC(=O)OC)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COC(=O)NC(C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C16H26N6O4/c1-11(18-15(24)26-4)14(23)17-9-12-8-13-10-21(16(25)20(2)3)6-5-7-22(13)19-12/h8,11H,5-7,9-10H2,1-4H3,(H,17,23)(H,18,24)
• InChIKey: SSXPCUGRSHELJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[1-({[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)ethyl]carbamate
• IUPAC传统名: methyl N-[1-({[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)ethyl]carbamate
• 别名: methyl {2-[({5-[(dimethylamino)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-1-methyl-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.973988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3995298
• LogD (pH = 7.4): -1.3995029
• Log P: -1.3995014
• 摩尔折射率: 105.3353 cm^3
• 极化性: 35.930954 Å^3
• 极化表面积: 108.8 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: -1.11
• LOG S: -2.23
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5