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

• ChemBase编号: 581516
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c12n(nc(c1)CN(Cc1cscc1)C)CCCN(C2)CC1OCCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)CC1CCCO1)Cc1cscc1
• InChI: InChI=1S/C19H28N4OS/c1-21(11-16-5-9-25-15-16)12-17-10-18-13-22(6-3-7-23(18)20-17)14-19-4-2-8-24-19/h5,9-10,15,19H,2-4,6-8,11-14H2,1H3
• InChIKey: SXQDDXXTMSFQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxolan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(oxolan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[5-(tetrahydro-2-furanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0142612
• LogD (pH = 7.4): 1.556423
• Log P: 2.0973113
• 摩尔折射率: 114.2716 cm^3
• 极化性: 39.676727 Å^3
• 极化表面积: 33.53 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: 1.5
• LOG S: -2.1
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6