N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine

• ChemBase编号: 582566
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(nc(cc1C)C)CC(NC1(CN2CCOCC2)CCCC1)C
• Canonical SMILES: CC(NC1(CCCC1)CN1CCOCC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H32N4O/c1-15-12-17(3)22(20-15)13-16(2)19-18(6-4-5-7-18)14-21-8-10-23-11-9-21/h12,16,19H,4-11,13-14H2,1-3H3
• InChIKey: XWESWATUUPCPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-(morpholin-4-ylmethyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.593927
• LogD (pH = 7.4): -0.59186745
• Log P: 1.8628236
• 摩尔折射率: 105.2422 cm^3
• 极化性: 36.80824 Å^3
• 极化表面积: 42.32 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.84
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6