3-(3-methylphenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 589091
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H22N6O/c1-15-6-4-7-16(12-15)22-18(13-25-28-22)23(30)27-19-8-5-9-20-17(19)14-26-29(20)21-10-2-3-11-24-21/h2-4,6-7,10-14,19H,5,8-9H2,1H3,(H,25,28)(H,27,30)
• InChIKey: ISQFLVZZIUNWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methylphenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methylphenyl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.905372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8380466
• LogD (pH = 7.4): 3.8368604
• Log P: 3.8382065
• 摩尔折射率: 116.8701 cm^3
• 极化性: 44.35052 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 4.04
• LOG S: -6.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4