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

• ChemBase编号: 563716
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H27N5O2/c27-20(8-7-17-13-18-14-22-9-4-12-26(18)24-17)25-11-3-5-16(15-25)21(28)19-6-1-2-10-23-19/h1-2,6,10,13,16,22H,3-5,7-9,11-12,14-15H2
• InChIKey: FWKDRSYZOYFNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: 2-pyridinyl{1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.283368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.380467
• LogD (pH = 7.4): -0.7584494
• Log P: 0.5159681
• 摩尔折射率: 117.5998 cm^3
• 极化性: 41.030403 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5