N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 506219
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)C1CC1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H24N6O2/c26-18(22-11-15-9-16(24-23-15)13-4-5-13)10-17-19(27)21-7-8-25(17)12-14-3-1-2-6-20-14/h1-3,6,9,13,17H,4-5,7-8,10-12H2,(H,21,27)(H,22,26)(H,23,24)
• InChIKey: AFSABNOQHVUYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.358623
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5908458
• LogD (pH = 7.4): -0.42382574
• Log P: -0.42122072
• 摩尔折射率: 100.1252 cm^3
• 极化性: 38.51476 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.24
• LOG S: -0.84
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7