N,N-dimethyl-4-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperazine-1-carboxamide

• ChemBase编号: 828959
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(ncc(c1)CN1CCN(C(=O)N(C)C)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)C(C)C)N(C)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)18-5-7-19(8-6-18)25-15-17(13-21-25)14-23-9-11-24(12-10-23)20(26)22(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3
• InChIKey: IMPDBAQWYAALCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperazine-1-carboxamide
• IUPAC传统名: 4-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6652707
• LogD (pH = 7.4): 2.407454
• Log P: 2.4332907
• 摩尔折射率: 105.9446 cm^3
• 极化性: 40.72582 Å^3
• 极化表面积: 44.61 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: 2.85
• LOG S: -4.23
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4