4-ethyl-2-methyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-1,3-thiazole

• ChemBase编号: 762746
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: c12n(nc(c1)CN1CCCC1)CCCN(Cc1sc(nc1CC)C)C2
• Canonical SMILES: CCc1nc(sc1CN1CCCn2c(C1)cc(n2)CN1CCCC1)C
• InChI: InChI=1S/C19H29N5S/c1-3-18-19(25-15(2)20-18)14-23-9-6-10-24-17(13-23)11-16(21-24)12-22-7-4-5-8-22/h11H,3-10,12-14H2,1-2H3
• InChIKey: CZHCUTANYFZZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-1,3-thiazole
• IUPAC传统名: 4-ethyl-2-methyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-1,3-thiazole
• 别名: 5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(1-pyrrolidinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.0

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6507452
• LogD (pH = 7.4): 1.4033893
• Log P: 2.0502808
• 摩尔折射率: 115.1037 cm^3
• 极化性: 39.78599 Å^3
• 极化表面积: 37.19 Å^2