3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 694005
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(Cc2sccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H26N4OS/c1-14-15(2)19-20-17(14)6-7-18(23)22-9-4-8-21(10-11-22)13-16-5-3-12-24-16/h3,5,12H,4,6-11,13H2,1-2H3,(H,19,20)
• InChIKey: XYHBZORYKHPBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32184982
• LogD (pH = 7.4): 1.4408606
• Log P: 2.1314888
• 摩尔折射率: 99.4547 cm^3
• 极化性: 37.48985 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5