2-[5-methyl-2-(propan-2-yl)phenoxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 824820
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C(Oc1c(ccc(c1)C)C(C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C(C)C)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H30N4O2/c1-14(2)19-7-6-15(3)10-20(19)27-16(4)21(26)23-12-17-11-18-13-22-8-5-9-25(18)24-17/h6-7,10-11,14,16,22H,5,8-9,12-13H2,1-4H3,(H,23,26)
• InChIKey: YXTDGAVDOWSLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-2-(propan-2-yl)phenoxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC传统名: 2-(2-isopropyl-5-methylphenoxy)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• 别名: 2-(2-isopropyl-5-methylphenoxy)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.320268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24749134
• LogD (pH = 7.4): 1.3810031
• Log P: 2.6380758
• 摩尔折射率: 118.0663 cm^3
• 极化性: 41.26941 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.04
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6