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

• ChemBase编号: 390721
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)CCc2nn3c(c2)CNCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc2n1cccc2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H27N7O/c29-20(8-7-17-13-18-14-22-9-4-12-28(18)25-17)26-10-3-5-16(15-26)21-24-23-19-6-1-2-11-27(19)21/h1-2,6,11,13,16,22H,3-5,7-10,12,14-15H2
• InChIKey: PKIOSNNBLWVDFZ-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-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}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-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(3-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-piperidinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.156958
• LogD (pH = 7.4): -1.5353528
• Log P: -0.26094064
• 摩尔折射率: 124.2612 cm^3
• 极化性: 42.107788 Å^3
• 极化表面积: 80.35 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.66
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4