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

• ChemBase编号: 822474
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-15-8-9-19(26-15)20(25)21-13-16-12-18-14-23(10-5-11-24(18)22-16)17-6-3-2-4-7-17/h8-9,12,17H,2-7,10-11,13-14H2,1H3,(H,21,25)
• InChIKey: MCBQDEMAQNVYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.376679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8023827
• LogD (pH = 7.4): 2.5756178
• Log P: 3.3892126
• 摩尔折射率: 117.3039 cm^3
• 极化性: 40.236946 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.22
• LOG S: -4.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4