5-amino-4-chloro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 463443
• 分子式: C14H18ClN7O
• 平均质量: 335.79202
• 单一同位素质量: 335.12613591
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H18ClN7O/c15-10-11(20-21-12(10)16)13(23)19-7-9-3-1-6-22(8-9)14-17-4-2-5-18-14/h2,4-5,9H,1,3,6-8H2,(H,19,23)(H3,16,20,21)
• InChIKey: DTYLQMKPRUOAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7750692
• LogD (pH = 7.4): 0.7733313
• Log P: 0.7773657
• 摩尔折射率: 89.3861 cm^3
• 极化性: 32.403015 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.16
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 4