{[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 491892
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c12n(nc(c1)CN(Cc1cnccc1)C)CCCN(C2)CC1CC=CCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)CC1CCC=CC1)Cc1cccnc1
• InChI: InChI=1S/C22H31N5/c1-25(15-20-9-5-10-23-14-20)17-21-13-22-18-26(11-6-12-27(22)24-21)16-19-7-3-2-4-8-19/h2-3,5,9-10,13-14,19H,4,6-8,11-12,15-18H2,1H3
• InChIKey: ITLZXHMBYZRKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[5-(cyclohex-3-en-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[5-(3-cyclohexen-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2328639
• LogD (pH = 7.4): 1.4492376
• Log P: 2.4329696
• 摩尔折射率: 123.6158 cm^3
• 极化性: 42.900738 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.47
• LOG S: -1.67
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6