N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 740220
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H20N6O/c1-12-4-5-15-14(9-12)16(23-22-15)18(25)21-10-13-3-2-6-20-17(13)24-8-7-19-11-24/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: SSSDCBCJFCXIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.350934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2982355
• LogD (pH = 7.4): 1.7254403
• Log P: 1.7493593
• 摩尔折射率: 105.9226 cm^3
• 极化性: 35.263126 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.47
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4