5-amino-4-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 685748
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C15H18ClN5O2/c16-12-13(19-20-14(12)17)15(22)21(9-11-2-1-7-23-11)8-10-3-5-18-6-4-10/h3-6,11H,1-2,7-9H2,(H3,17,19,20)
• InChIKey: XHPNAOBYIWTRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.264657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64145535
• LogD (pH = 7.4): 0.7488741
• Log P: 0.751072
• 摩尔折射率: 87.7141 cm^3
• 极化性: 32.818924 Å^3
• 极化表面积: 97.13 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: 0.21
• LOG S: -1.84
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 5