5-(1H-1,3-benzodiazol-1-ylmethyl)-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 591793
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CC1CN(CC1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)CC1CCN(C1)C
• InChI: InChI=1S/C20H26N6O/c1-3-25(12-15-8-9-24(2)11-15)20(27)18-10-16(22-23-18)13-26-14-21-17-6-4-5-7-19(17)26/h4-7,10,14-15H,3,8-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: KUIQNACCRKTWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.59022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8457643
• LogD (pH = 7.4): 0.08763439
• Log P: 1.2100726
• 摩尔折射率: 106.8604 cm^3
• 极化性: 41.17917 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.46
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6