2-methyl-5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 674776
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C18H23N3OS/c1-12-4-5-16-14(8-12)10-17(23-16)18(22)20-6-3-7-21-15(11-20)9-13(2)19-21/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: XAQXNUCEMGWTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 2-methyl-5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-methyl-5-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1471882
• LogD (pH = 7.4): 3.1479616
• Log P: 3.1479716
• 摩尔折射率: 104.67 cm^3
• 极化性: 34.95209 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1