1-[(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)methyl]-1H-pyrazole

• ChemBase编号: 848994
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C17H24N6O/c1-20-7-4-10-23-15(12-20)11-16(19-23)17(24)22-9-2-5-14(22)13-21-8-3-6-18-21/h3,6,8,11,14H,2,4-5,7,9-10,12-13H2,1H3
• InChIKey: JPWPPPSHVWKLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)methyl]pyrazole
• 别名: 5-methyl-2-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.99906635
• LogD (pH = 7.4): 0.37851474
• Log P: 0.5299268
• 摩尔折射率: 114.9814 cm^3
• 极化性: 34.798233 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: -1.57
• LOG S: -1.56
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3