N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 545385
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-8-13(2)24(23-12)11-19(6-7-19)10-20-18(25)16-9-15(21-22-16)17-5-4-14(3)26-17/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: JENHJNYKXXQJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8530893
• LogD (pH = 7.4): 2.8455694
• Log P: 2.8562531
• 摩尔折射率: 114.8645 cm^3
• 极化性: 39.759727 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.74
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6