N-(furan-2-ylmethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 722653
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C21H19N5O2/c1-3-10-25(14-17-7-6-11-28-17)21(27)19-12-16(23-24-19)13-26-15(2)22-18-8-4-5-9-20(18)26/h1,4-9,11-12H,10,13-14H2,2H3,(H,23,24)
• InChIKey: RZOJNQVLJAHSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-furylmethyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-2-propyn-1-yl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.397984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5983751
• LogD (pH = 7.4): 2.2257855
• Log P: 2.2515485
• 摩尔折射率: 105.5669 cm^3
• 极化性: 40.133053 Å^3
• 极化表面积: 79.95 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.96
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 7