3-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 516038
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccs1)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1sccc1N)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c20-17-7-10-26-18(17)19(25)21-12-14-11-16-13-23(8-4-9-24(16)22-14)15-5-2-1-3-6-15/h7,10-11,15H,1-6,8-9,12-13,20H2,(H,21,25)
• InChIKey: VIPWZWOYCLRFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.022404073
• LogD (pH = 7.4): 1.7508311
• Log P: 2.564426
• 摩尔折射率: 116.948 cm^3
• 极化性: 39.605053 Å^3
• 极化表面积: 76.18 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4