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

• ChemBase编号: 772559
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCCN1CCCC1
• InChI: InChI=1S/C19H24N6O/c1-14-21-16-6-2-3-7-18(16)25(14)13-15-12-17(23-22-15)19(26)20-8-11-24-9-4-5-10-24/h2-3,6-7,12H,4-5,8-11,13H2,1H3,(H,20,26)(H,22,23)
• InChIKey: ZLOQGCHOLFRSMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.632815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8129953
• LogD (pH = 7.4): 0.58598614
• Log P: 1.0037767
• 摩尔折射率: 101.6466 cm^3
• 极化性: 39.25615 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6