N-[(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 417707
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2c(cc(n3nccc3)cc2)C)CCC1
• Canonical SMILES: Cc1cc(ccc1CN1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2)n1cccn1
• InChI: InChI=1S/C25H28N6O/c1-18-14-21(31-13-5-11-27-31)10-9-20(18)17-30-12-4-6-19(16-30)15-26-25(32)24-22-7-2-3-8-23(22)28-29-24/h2-3,5,7-11,13-14,19H,4,6,12,15-17H2,1H3,(H,26,32)(H,28,29)
• InChIKey: QMTKKZSNUDKKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-({1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.258136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3712957
• LogD (pH = 7.4): 1.9265056
• Log P: 3.1588652
• 摩尔折射率: 127.862 cm^3
• 极化性: 49.636673 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.29
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6