1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 438920
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CCn1cccc1)C(C)C
• InChI: InChI=1S/C19H29N5O/c1-4-24-18(15-17(20-24)16(2)3)19(25)23-13-11-22(12-14-23)10-9-21-7-5-6-8-21/h5-8,15-16H,4,9-14H2,1-3H3
• InChIKey: KFYOTLNNURTICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7220331
• LogD (pH = 7.4): 2.1350753
• Log P: 2.3032002
• 摩尔折射率: 112.0468 cm^3
• 极化性: 38.091312 Å^3
• 极化表面积: 46.3 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.66
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 6