N-{[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 648743
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC1CC=CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC1CCC=CC1
• InChI: InChI=1S/C20H30N4O/c25-20(17-8-4-9-17)21-13-18-12-19-15-23(10-5-11-24(19)22-18)14-16-6-2-1-3-7-16/h1-2,12,16-17H,3-11,13-15H2,(H,21,25)
• InChIKey: VXHCSNIHEAZTBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5598753
• LogD (pH = 7.4): 1.2121449
• Log P: 2.153752
• 摩尔折射率: 112.5348 cm^3
• 极化性: 38.662846 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5