1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 779238
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(C(=O)N2C(C(=O)NCc3ncccc3)CNCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C1(CC1)Cn1cccn1)NCc1ccccn1
• InChI: InChI=1S/C19H24N6O2/c26-17(22-12-15-4-1-2-7-21-15)16-13-20-9-11-25(16)18(27)19(5-6-19)14-24-10-3-8-23-24/h1-4,7-8,10,16,20H,5-6,9,11-14H2,(H,22,26)
• InChIKey: OABQQAHQLTWZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.339128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0401032
• LogD (pH = 7.4): -0.6160961
• Log P: -0.4491966
• 摩尔折射率: 109.872 cm^3
• 极化性: 38.59523 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.17
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6