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

• ChemBase编号: 531956
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nn(cc1)C)C1N(C(=O)CCc2nn3c(c2)CNCCC3)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccn(n1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H28N6O/c1-23-12-8-17(22-23)18-5-2-3-10-24(18)19(26)7-6-15-13-16-14-20-9-4-11-25(16)21-15/h8,12-13,18,20H,2-7,9-11,14H2,1H3
• InChIKey: YXKKUCIOBCLSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]-3-oxopropyl}-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: 1
• LogD (pH = 5.5): -2.2352128
• LogD (pH = 7.4): -0.61374986
• Log P: 0.66066056
• 摩尔折射率: 122.9648 cm^3
• 极化性: 38.594524 Å^3
• 极化表面积: 67.98 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: -0.05
• LOG S: -3.07
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4