N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-6-carboxamide

• ChemBase编号: 852105
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H23N5O/c1-23-11-15(10-22-23)13-24-7-5-14(12-24)9-21-19(25)17-3-2-16-4-6-20-18(16)8-17/h2-4,6,8,10-11,14,20H,5,7,9,12-13H2,1H3,(H,21,25)
• InChIKey: JJPFZKTXEJNGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-6-carboxamide
• 别名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.734018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3215353
• LogD (pH = 7.4): 0.45096362
• Log P: 1.3830522
• 摩尔折射率: 110.2049 cm^3
• 极化性: 38.379646 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: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.17
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5