5-amino-4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 751410
• 分子式: C13H17ClN6O
• 平均质量: 308.76668
• 单一同位素质量: 308.11523687
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1Cl)N)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C13H17ClN6O/c1-20(13(21)11-10(14)12(15)19-18-11)6-9-7-4-2-3-5-8(7)16-17-9/h2-6H2,1H3,(H,16,17)(H3,15,18,19)
• InChIKey: PJLBVIHHWJZJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.287431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.152031
• LogD (pH = 7.4): 1.151609
• Log P: 1.1521592
• 摩尔折射率: 82.2952 cm^3
• 极化性: 29.698488 Å^3
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.67
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 3