N-({1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 392507
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(nn(c1)C)C)CN1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-15-18(13-25(2)24-15)14-26-9-5-6-16(12-26)11-22-21(27)20-10-17-7-3-4-8-19(17)23-20/h3-4,7-8,10,13,16,23H,5-6,9,11-12,14H2,1-2H3,(H,22,27)
• InChIKey: QBMMWZQDIXZTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.92861325
• LogD (pH = 7.4): 0.8344357
• Log P: 1.8789922
• 摩尔折射率: 119.2749 cm^3
• 极化性: 41.99152 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.93
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5