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

• ChemBase编号: 734050
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccccn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H28N6O/c27-20(6-5-17-14-18-15-21-9-3-11-26(18)24-17)25-12-7-16(8-13-25)23-19-4-1-2-10-22-19/h1-2,4,10,14,16,21H,3,5-9,11-13,15H2,(H,22,23)
• InChIKey: JZJVDXMEYWKQPN-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-{4-[(pyridin-2-yl)amino]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-[4-(pyridin-2-ylamino)piperidin-1-yl]propan-1-one
• 别名: N-{1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-4-piperidinyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8606224
• LogD (pH = 7.4): -1.3129047
• Log P: 0.023978764
• 摩尔折射率: 117.9551 cm^3
• 极化性: 40.265633 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.37
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5