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

• ChemBase编号: 452556
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: n1n2c(cc1CN(CCCSc1ccc(cc1)C)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)CCCSc1ccc(cc1)C
• InChI: InChI=1S/C19H28N4S/c1-16-5-7-19(8-6-16)24-12-4-10-22(2)15-17-13-18-14-20-9-3-11-23(18)21-17/h5-8,13,20H,3-4,9-12,14-15H2,1-2H3
• InChIKey: CFAIYUUQEATNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[(4-methylphenyl)sulfanyl]propyl}){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: methyl({3-[(4-methylphenyl)sulfanyl]propyl}){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-3-[(4-methylphenyl)thio]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0674136
• LogD (pH = 7.4): 1.1416965
• Log P: 2.6903005
• 摩尔折射率: 115.8075 cm^3
• 极化性: 40.372513 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.04
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7