1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 700895
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12n(nc(c1)C)CCCN(C2)C(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H25N5O/c1-13-11-14-12-22(9-4-10-23(14)21-13)18(24)8-7-17-15-5-2-3-6-16(15)19-20-17/h11H,2-10,12H2,1H3,(H,19,20)
• InChIKey: HYNPXXGOTZGQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 2-methyl-5-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1808902
• LogD (pH = 7.4): 1.1825384
• Log P: 1.1825594
• 摩尔折射率: 105.2409 cm^3
• 极化性: 35.153664 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.91
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3