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

• ChemBase编号: 657680
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: n1n2c(cc1CN(Cc1cscc1)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)Cc1cscc1
• InChI: InChI=1S/C14H20N4S/c1-17(9-12-3-6-19-11-12)10-13-7-14-8-15-4-2-5-18(14)16-13/h3,6-7,11,15H,2,4-5,8-10H2,1H3
• InChIKey: FCNMRLULWCGRHP-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})(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-(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: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7763598
• LogD (pH = 7.4): -0.034635846
• Log P: 1.2956743
• 摩尔折射率: 90.7222 cm^3
• 极化性: 30.503532 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.07
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4