3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 584508
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C16H18N6O/c1-22-6-2-3-15(22)13-8-14(21-20-13)16(23)18-11-4-5-12-10(7-11)9-17-19-12/h2-3,6,8-9,11H,4-5,7H2,1H3,(H,17,19)(H,18,23)(H,20,21)
• InChIKey: AXVYTSPFCWMNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.373447
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1538382
• LogD (pH = 7.4): 1.1495394
• Log P: 1.1540205
• 摩尔折射率: 88.5625 cm^3
• 极化性: 33.424255 Å^3
• 极化表面积: 91.39 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: 0.4
• LOG S: -1.8
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 3