N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 595192
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CNCCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-23(12-15-13-26-18(21-15)14-6-3-2-4-7-14)19(25)17-10-16-11-20-8-5-9-24(16)22-17/h2-4,6-7,10,13,20H,5,8-9,11-12H2,1H3
• InChIKey: NXOFEAGMUJTKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67189914
• LogD (pH = 7.4): 1.0544899
• Log P: 1.9412414
• 摩尔折射率: 123.8835 cm^3
• 极化性: 39.385395 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4