3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 772924
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N5O/c22-16(19-11-13-4-7-17-8-5-13)3-2-14-10-15-12-18-6-1-9-21(15)20-14/h4-5,7-8,10,18H,1-3,6,9,11-12H2,(H,19,22)
• InChIKey: NBIQVZIOKZGQBX-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}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(4-pyridinylmethyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.180579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3578656
• LogD (pH = 7.4): -1.6283735
• Log P: -0.3523423
• 摩尔折射率: 95.6427 cm^3
• 极化性: 32.482925 Å^3
• 极化表面积: 71.84 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: -1.15
• LOG S: -0.41
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5