4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-3-methyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 326155
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCN2[C@H](C1)CCC2)C
• InChI: InChI=1S/C16H26N4/c1-3-7-20-12-15(14(2)17-20)11-18-8-5-10-19-9-4-6-16(19)13-18/h3,12,16H,1,4-11,13H2,2H3/t16-/m0/s1
• InChIKey: KDNWKBASXMRYPY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-3-methyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-3-methyl-1-(prop-2-en-1-yl)pyrazole
• 别名: (9aS)-2-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9733171
• LogD (pH = 7.4): -1.4022098
• Log P: 1.5777665
• 摩尔折射率: 95.385 cm^3
• 极化性: 32.359184 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.7
• LOG S: -1.65
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4