N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 656536
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)CNC(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H22N6O/c1-12-6-15(23-22-12)10-24-5-4-13(9-24)8-19-18(25)14-2-3-16-17(7-14)21-11-20-16/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,19,25)(H,20,21)(H,22,23)
• InChIKey: UXZFCWQMBDBVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7592325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8994845
• LogD (pH = 7.4): -0.0690044
• Log P: 0.4982437
• 摩尔折射率: 97.2819 cm^3
• 极化性: 37.485794 Å^3
• 极化表面积: 89.7 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: 3
• Log P: 0.45
• LOG S: -2.05
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5