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

• ChemBase编号: 754787
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12n(nc(c1)CN(Cc1cscc1)C)CCCN(C(=O)c1occc1)C2
• Canonical SMILES: CN(Cc1cc2n(n1)CCCN(C2)C(=O)c1ccco1)Cc1ccsc1
• InChI: InChI=1S/C19H22N4O2S/c1-21(11-15-5-9-26-14-15)12-16-10-17-13-22(6-3-7-23(17)20-16)19(24)18-4-2-8-25-18/h2,4-5,8-10,14H,3,6-7,11-13H2,1H3
• InChIKey: TYDLFFPGXYCFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.581391
• LogD (pH = 7.4): 1.7384902
• Log P: 1.8200377
• 摩尔折射率: 113.3495 cm^3
• 极化性: 38.384026 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5