1-(3-phenylpropyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane

• ChemBase编号: 564748
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1n2c(cc1CN1CCN(CCC1)CCCc1ccccc1)CNCCC2
• Canonical SMILES: c1ccc(cc1)CCCN1CCCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H33N5/c1-2-7-20(8-3-1)9-4-11-25-12-6-13-26(16-15-25)19-21-17-22-18-23-10-5-14-27(22)24-21/h1-3,7-8,17,23H,4-6,9-16,18-19H2
• InChIKey: SOUFEEGXHRPHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane
• IUPAC传统名: 1-(3-phenylpropyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane
• 别名: 2-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.069011
• LogD (pH = 7.4): -1.0316291
• Log P: 2.1555417
• 摩尔折射率: 123.8879 cm^3
• 极化性: 43.661854 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.29
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6