3-(4-methyl-1,3-thiazol-5-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase编号: 338590
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(ncs1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H27N5OS/c1-3-7-22-8-4-9-23-16(12-22)10-15(21-23)11-19-18(24)6-5-17-14(2)20-13-25-17/h10,13H,3-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: RABWNDKUMWBZIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.188623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6745822
• LogD (pH = 7.4): 0.0633131
• Log P: 1.2578667
• 摩尔折射率: 112.0065 cm^3
• 极化性: 38.45351 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7