N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 505573
• 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)C(=O)NCC1CN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-8-16(23-22-12)18(25)19-9-13-6-7-24(10-13)11-17-20-14-4-2-3-5-15(14)21-17/h2-5,8,13H,6-7,9-11H2,1H3,(H,19,25)(H,20,21)(H,22,23)
• InChIKey: FAPQLBQOJWOCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.867754
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3479704
• LogD (pH = 7.4): 0.25414824
• Log P: 0.5714102
• 摩尔折射率: 96.6089 cm^3
• 极化性: 37.49209 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: 0.71
• LOG S: -2.27
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5