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

• ChemBase编号: 512531
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nn2c(c1)CNCCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H26N6O/c1-12-16(13(2)22(3)20-12)5-6-17(24)19-10-14-9-15-11-18-7-4-8-23(15)21-14/h9,18H,4-8,10-11H2,1-3H3,(H,19,24)
• InChIKey: ZPEPRPHMXZXEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.287389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0564117
• LogD (pH = 7.4): -1.4254293
• Log P: -0.16832241
• 摩尔折射率: 116.3458 cm^3
• 极化性: 35.48459 Å^3
• 极化表面积: 76.77 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: -0.79
• LOG S: -2.25
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5