2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 686950
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(C(C(=O)N2CCN(CCCN3CCCC3)CCC2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCCN(CC1)CCCN1CCCC1
• InChI: InChI=1S/C19H34N6O/c1-15-17(16(2)22-21-15)18(20)19(26)25-12-6-11-24(13-14-25)10-5-9-23-7-3-4-8-23/h18H,3-14,20H2,1-2H3,(H,21,22)
• InChIKey: WQBVKNUCGOLAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-2-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.927896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.9118543
• LogD (pH = 7.4): -3.3278737
• Log P: -0.5440401
• 摩尔折射率: 106.7465 cm^3
• 极化性: 40.768074 Å^3
• 极化表面积: 81.49 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.9
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 6