N-methyl-5-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 536780
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N(Cc1nc2c(s1)CCCC2)C)C
• InChI: InChI=1S/C20H29N5OS/c1-14(2)24-9-6-10-25-15(12-24)11-17(22-25)20(26)23(3)13-19-21-16-7-4-5-8-18(16)27-19/h11,14H,4-10,12-13H2,1-3H3
• InChIKey: YHAJIIDUJKXIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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: 0
• LogD (pH = 5.5): 0.49195597
• LogD (pH = 7.4): 2.1457388
• Log P: 2.5232062
• 摩尔折射率: 120.0897 cm^3
• 极化性: 41.126987 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.99
• LOG S: -3.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4