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

• ChemBase编号: 732543
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c12n(nc(c1)CNC(=O)OC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C15H22N4O3/c1-22-15(21)16-9-12-8-13-10-18(6-3-7-19(13)17-12)14(20)11-4-2-5-11/h8,11H,2-7,9-10H2,1H3,(H,16,21)
• InChIKey: HHWHCKXQNZADML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• IUPAC传统名: methyl N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• 别名: methyl {[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 13.761053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24754728
• LogD (pH = 7.4): 0.24757533
• Log P: 0.24757585
• 摩尔折射率: 91.568 cm^3
• 极化性: 30.945444 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4