N-cyclopropyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperazine-2-carboxamide

• ChemBase编号: 637922
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc(c1)Cn1cccn1)NC1CC1
• InChI: InChI=1S/C19H23N5O2/c25-18(22-16-5-6-16)17-12-20-8-10-24(17)19(26)15-4-1-3-14(11-15)13-23-9-2-7-21-23/h1-4,7,9,11,16-17,20H,5-6,8,10,12-13H2,(H,22,25)
• InChIKey: XTIOPYCZIBMIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.953229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1121
• LogD (pH = 7.4): 0.2935255
• Log P: 0.45988065
• 摩尔折射率: 108.9612 cm^3
• 极化性: 37.34455 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.0
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5