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

• ChemBase编号: 422655
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CNC(=O)CNC(=O)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COC(=O)NCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H29N5O3/c1-26-18(25)20-12-17(24)19-11-14-10-16-13-22(8-5-9-23(16)21-14)15-6-3-2-4-7-15/h10,15H,2-9,11-13H2,1H3,(H,19,24)(H,20,25)
• InChIKey: DFHKONUPRFUGDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0252285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.096528
• LogD (pH = 7.4): -0.32329443
• Log P: 0.4903039
• 摩尔折射率: 109.1143 cm^3
• 极化性: 37.89411 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.38
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6