methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})[1-(pyridin-2-yl)propyl]amine

• ChemBase编号: 488311
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1n2c(cc1CN(C(c1ncccc1)CC)C)CNCCC2
• Canonical SMILES: CCC(c1ccccn1)N(Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H25N5/c1-3-17(16-7-4-5-9-19-16)21(2)13-14-11-15-12-18-8-6-10-22(15)20-14/h4-5,7,9,11,17-18H,3,6,8,10,12-13H2,1-2H3
• InChIKey: HPXAORBXGVWLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})[1-(pyridin-2-yl)propyl]amine
• IUPAC传统名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})[1-(pyridin-2-yl)propyl]amine
• 别名: N-methyl-1-pyridin-2-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1494079
• LogD (pH = 7.4): 0.18925706
• Log P: 1.4703186
• 摩尔折射率: 99.9552 cm^3
• 极化性: 34.649406 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 0.71
• LOG S: 0.32
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5